(5-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 334957
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12c(n(nc1CO)CC)CCN(C(=O)c1cc3c(n(c(n3)N)CC)nc1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1cnc2c(c1)nc(n2CC)N)CC
• InChI: InChI=1S/C18H23N7O2/c1-3-24-16-13(21-18(24)19)7-11(8-20-16)17(27)23-6-5-15-12(9-23)14(10-26)22-25(15)4-2/h7-8,26H,3-6,9-10H2,1-2H3,(H2,19,21)
• InChIKey: XXUHYGIRPSBVPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (5-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: {5-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.973476
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3380644
• LogD (pH = 7.4): -0.30292302
• Log P: -0.30245447
• 摩尔折射率: 113.3108 cm^3
• 极化性: 37.954082 Å^3
• 极化表面积: 115.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.59
• LOG S: -3.16
• 极化表面积: 115.09 Å^2
• 可自由旋转的化学键: 4