2-(dimethylamino)-4-oxo-N-propyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 464470
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1([nH]c(=O)c2c(n1)CCN(C(=O)NCCC)CC2)N(C)C
• Canonical SMILES: CCCNC(=O)N1CCc2c(CC1)c(=O)[nH]c(n2)N(C)C
• InChI: InChI=1S/C14H23N5O2/c1-4-7-15-14(21)19-8-5-10-11(6-9-19)16-13(18(2)3)17-12(10)20/h4-9H2,1-3H3,(H,15,21)(H,16,17,20)
• InChIKey: KLTQQVHNNDYMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-oxo-N-propyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-oxo-N-propyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: 2-(dimethylamino)-4-oxo-N-propyl-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.015912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46437177
• LogD (pH = 7.4): -0.41379353
• Log P: -0.4036355
• 摩尔折射率: 81.9155 cm^3
• 极化性: 30.276321 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.77
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3