7-(2H-1,3-benzodioxole-5-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 727764
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)c1cc3c(OCO3)cc1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N3O4/c1-10-18-13-5-7-20(6-4-12(13)16(21)19-10)17(22)11-2-3-14-15(8-11)24-9-23-14/h2-3,8H,4-7,9H2,1H3,(H,18,19,21)
• InChIKey: BZVLNPZQQQBKQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2H-1,3-benzodioxole-5-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(2H-1,3-benzodioxole-5-carbonyl)-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(1,3-benzodioxol-5-ylcarbonyl)-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: 9.231217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.041029595
• LogD (pH = 7.4): 0.035475824
• Log P: 0.041104913
• 摩尔折射率: 86.6388 cm^3
• 极化性: 32.50042 Å^3
• 极化表面积: 80.23 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: 1
• Log P: 0.03
• LOG S: -2.92
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 1