7-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 474790
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCc3c(=O)[nH]c(nc3CC1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C18H21N7O2/c1-3-25-15-14(23-18(25)19)8-11(9-20-15)17(27)24-6-4-12-13(5-7-24)21-10(2)22-16(12)26/h8-9H,3-7H2,1-2H3,(H2,19,23)(H,21,22,26)
• InChIKey: DFWJLHQFICUMDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.231224
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7459563
• LogD (pH = 7.4): -0.7163702
• Log P: -0.71027267
• 摩尔折射率: 101.3971 cm^3
• 极化性: 37.51491 Å^3
• 极化表面积: 118.5 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: 5
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.53
• 极化表面积: 122.79 Å^2
• 可自由旋转的化学键: 2