METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE
Thuốc Gốc
Small Molecule
CTHH: C21H24N8O3
PTK: 436.4671
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H24N8O3
Phân tử khối
436.4671
Monoisotopic mass
436.197136674
InChI
InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)
InChI Key
InChIKey=NYNAFINLHQEHKU-UHFFFAOYSA-N
IUPAC Name
methyl 1-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)carbonyl]piperidine-4-carboxylate
Traditional IUPAC Name
methyl 1-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)carbonyl]piperidine-4-carboxylate
SMILES
COC(=O)C1CCN(CC1)C(=O)C1=CC=C(NCC2=NC3=C(N=C2)N=C(N)N=C3N)C=C1
Độ hòa tan
1.69e-01 g/l
logP
0.11
logS
-3.4
pKa (strongest acidic)
15.87
pKa (Strongest Basic)
3.06
PSA
162.24 Å2
Refractivity
121.65 m3·mol-1
Polarizability
46.04 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
9
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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