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

• ChemBase编号: 774095
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1([nH]c(=O)c2c(n1)CCN(C(=O)C(OC)CC)CC2)N(C)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(CC1)c(=O)[nH]c(n2)N(C)C)OC
• InChI: InChI=1S/C15H24N4O3/c1-5-12(22-4)14(21)19-8-6-10-11(7-9-19)16-15(18(2)3)17-13(10)20/h12H,5-9H2,1-4H3,(H,16,17,20)
• InChIKey: LTWRXWQLFCRGSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.015843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3058357
• LogD (pH = 7.4): -0.26590854
• Log P: -0.2559313
• 摩尔折射率: 84.5408 cm^3
• 极化性: 31.68163 Å^3
• 极化表面积: 74.24 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.42
• 极化表面积: 78.53 Å^2