2,3-dimethyl-7-[3-(pyridin-2-yl)propanoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 779661
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)CCc1ncccc1)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)CCc1ccccn1
• InChI: InChI=1S/C18H22N4O2/c1-13-20-16-9-12-22(11-8-15(16)18(24)21(13)2)17(23)7-6-14-5-3-4-10-19-14/h3-5,10H,6-9,11-12H2,1-2H3
• InChIKey: STHXAURIMKVHJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[3-(pyridin-2-yl)propanoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-[3-(pyridin-2-yl)propanoyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-(3-pyridin-2-ylpropanoyl)-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): -0.32364205
• LogD (pH = 7.4): -0.27809018
• Log P: -0.2774749
• 摩尔折射率: 91.8403 cm^3
• 极化性: 34.822197 Å^3
• 极化表面积: 65.87 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: 0
• Log P: -1.07
• LOG S: -0.68
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3