6-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one

• ChemBase编号: 713857
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCc3c(=O)[nH][nH]c3CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCc2c(CC1)[nH][nH]c2=O
• InChI: InChI=1S/C16H19N7O2/c1-2-23-13-12(19-16(23)17)7-9(8-18-13)15(25)22-5-3-10-11(4-6-22)20-21-14(10)24/h7-8H,2-6H2,1H3,(H2,17,19)(H2,20,21,24)
• InChIKey: BABRVLNJSAXDDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• IUPAC传统名: 6-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• 别名: 6-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.902927
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0436255
• LogD (pH = 7.4): -1.0086075
• Log P: -1.0080181
• 摩尔折射率: 103.689 cm^3
• 极化性: 34.2579 Å^3
• 极化表面积: 118.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.55
• LOG S: -2.04
• 极化表面积: 125.69 Å^2
• 可自由旋转的化学键: 2