7-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 349184
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1([nH]c(=O)c2c(n1)CCN(C(=O)CCc1cc3c(OCO3)cc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)nc([nH]c2=O)N(C)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O4/c1-23(2)20-21-15-8-10-24(9-7-14(15)19(26)22-20)18(25)6-4-13-3-5-16-17(11-13)28-12-27-16/h3,5,11H,4,6-10,12H2,1-2H3,(H,21,22,26)
• InChIKey: ZAMGWQVTQBWGPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-2-(dimethylamino)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[3-(1,3-benzodioxol-5-yl)propanoyl]-2-(dimethylamino)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.015881
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6734394
• LogD (pH = 7.4): 0.71897376
• Log P: 0.72904557
• 摩尔折射率: 104.1593 cm^3
• 极化性: 39.359055 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.4
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4