2,3-dimethyl-7-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 349048
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CCc2c(=O)n(c(nc2CC1)C)C
• Canonical SMILES: O=C(c1cn2c(n1)c(C)ccc2)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H21N5O2/c1-12-5-4-8-24-11-16(21-17(12)24)19(26)23-9-6-14-15(7-10-23)20-13(2)22(3)18(14)25/h4-5,8,11H,6-7,9-10H2,1-3H3
• InChIKey: CWMHUGBMHPEGAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31910098
• LogD (pH = 7.4): 0.32702085
• Log P: 0.32712284
• 摩尔折射率: 100.3162 cm^3
• 极化性: 36.566097 Å^3
• 极化表面积: 70.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.12
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 1