4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase编号: 545398
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: n1c(N2Cc3c([nH]cn3)CC2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C13H18N6O/c1-8(2)20-12-5-11(17-13(14)18-12)19-4-3-9-10(6-19)16-7-15-9/h5,7-8H,3-4,6H2,1-2H3,(H,15,16)(H2,14,17,18)
• InChIKey: SPFZLBVJAAVZHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-6-isopropoxypyrimidin-2-amine
• 别名: 4-isopropoxy-6-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.035245
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8124974
• LogD (pH = 7.4): 1.077589
• Log P: 1.2309293
• 摩尔折射率: 78.3976 cm^3
• 极化性: 28.17267 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.93
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3