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

• ChemBase编号: 859108
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1c(ncnc1)C)CC2)C)C
• Canonical SMILES: Cc1ncncc1C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H19N5O2/c1-10-13(8-17-9-18-10)16(23)21-6-4-12-14(5-7-21)19-11(2)20(3)15(12)22/h8-9H,4-7H2,1-3H3
• InChIKey: DDWBWUCINSSBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-(4-methylpyrimidine-5-carbonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-(4-methylpyrimidine-5-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-[(4-methylpyrimidin-5-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1506187
• LogD (pH = 7.4): -1.150593
• Log P: -1.1505927
• 摩尔折射率: 87.0244 cm^3
• 极化性: 31.836794 Å^3
• 极化表面积: 78.76 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: 5
• 质子供体: 0
• Log P: -1.4
• LOG S: -1.6
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 1