1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-
Thuốc Gốc
Small Molecule
CTHH: C18H17F3N10O2S
PTK: 494.454
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
494.454
Monoisotopic mass
494.120875143
InChI
InChI=1S/C18H17F3N10O2S/c1-9-4-11(14(33-9)18(19,20)21)28-16(32)30-17-23-6-10(34-17)2-3-22-12-5-13(25-7-24-12)29-15-26-8-27-31-15/h4-8H,2-3H2,1H3,(H2,23,28,30,32)(H3,22,24,25,26,27,29,31)
InChI Key
InChIKey=KNTGXMNWVXZIMW-UHFFFAOYSA-N
IUPAC Name
1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-[2-({6-[(1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl}amino)ethyl]-2,3-dihydro-1,3-thiazol-2-ylidene]urea
Traditional IUPAC Name
1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-3H-1,3-thiazol-2-ylidene]urea
SMILES
CC1=CC(NC(=O)\N=C2\NC=C(CCNC3=NC=NC(NC4=NNC=N4)=C3)S2)=C(O1)C(F)(F)F
Độ hòa tan
2.01e-01 g/l
logP
2.17
logS
-3.4
pKa (strongest acidic)
8.4
pKa (Strongest Basic)
5.57
PSA
158.04 Å2
Refractivity
123.71 m3·mol-1
Polarizability
45.79 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
9
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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