N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BEN
Thuốc Gốc
Small Molecule
CTHH: C17H19N5O4S
PTK: 389.429
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
389.429
Monoisotopic mass
389.115774811
InChI
InChI=1S/C17H19N5O4S/c1-11-7-14(22-17(18)21-11)10-20-27(24,25)15-4-2-3-13(8-15)19-9-12-5-6-26-16(12)23/h2-4,7-9,19-20H,5-6,10H2,1H3,(H2,18,21,22)/b12-9+
InChI Key
InChIKey=VCOKUBHAJVTVNG-FMIVXFBMSA-N
IUPAC Name
N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-3-({[(3E)-2-oxooxolan-3-ylidene]methyl}amino)benzene-1-sulfonamide
Traditional IUPAC Name
N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-3-({[(3E)-2-oxooxolan-3-ylidene]methyl}amino)benzenesulfonamide
SMILES
CC1=NC(N)=NC(CNS(=O)(=O)C2=CC(N\C=C3/CCOC3=O)=CC=C2)=C1
Độ hòa tan
1.50e-01 g/l
logP
0.37
logS
-3.4
pKa (strongest acidic)
9.69
pKa (Strongest Basic)
4.02
PSA
136.3 Å2
Refractivity
101.7 m3·mol-1
Polarizability
39.63 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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