2-methyl-7-[2-methyl-2-(morpholin-4-yl)propyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 520320
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c12c(=O)[nH]c(nc1CCN(CC(N1CCOCC1)(C)C)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C17H28N4O2/c1-13-18-15-5-7-20(6-4-14(15)16(22)19-13)12-17(2,3)21-8-10-23-11-9-21/h4-12H2,1-3H3,(H,18,19,22)
• InChIKey: FWNPJRLTOSXPOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.993331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5548704
• LogD (pH = 7.4): -2.1225877
• Log P: -0.8506903
• 摩尔折射率: 92.0808 cm^3
• 极化性: 35.296227 Å^3
• 极化表面积: 57.17 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.36
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3