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

• ChemBase编号: 704082
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1nc(nc(c1)OC)OC)CC2)C)C
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H21N5O4/c1-10-18-12-6-8-22(7-5-11(12)15(23)21(10)2)16(24)13-9-14(25-3)20-17(19-13)26-4/h9H,5-8H2,1-4H3
• InChIKey: BHCYDNBHEIKFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,6-dimethoxypyrimidine-4-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(2,6-dimethoxypyrimidine-4-carbonyl)-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(2,6-dimethoxypyrimidin-4-yl)carbonyl]-2,3-dimethyl-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.061787117
• LogD (pH = 7.4): 0.06178848
• Log P: 0.0617885
• 摩尔折射率: 95.2468 cm^3
• 极化性: 35.189476 Å^3
• 极化表面积: 97.22 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: 7
• 质子供体: 0
• Log P: -0.06
• LOG S: -3.08
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 3