N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
Thuốc Gốc
Small Molecule
CTHH: C17H16N8
PTK: 332.3625
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H16N8
Phân tử khối
332.3625
Monoisotopic mass
332.149792552
InChI
InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)
InChI Key
InChIKey=WJNBSTLIALIIEW-UHFFFAOYSA-N
IUPAC Name
2-N-(1H-1,3-benzodiazol-5-yl)-4-N-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
Traditional IUPAC Name
2-N-(1H-1,3-benzodiazol-5-yl)-4-N-(5-cyclopropyl-2H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILES
C1CC1C1=NNC(NC2=CC=NC(NC3=CC4=C(NC=N4)C=C3)=N2)=C1
Độ hòa tan
2.13e-02 g/l
logP
2.79
logS
-4.2
pKa (strongest acidic)
12.38
pKa (Strongest Basic)
6.69
PSA
107.2 Å2
Refractivity
93.8 m3·mol-1
Polarizability
35.67 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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