4,6-dimethyl-1-[2-({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 369770
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1nc(nc2c1CCNCC2)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C17H24N6O/c1-11-10-12(2)23(17(24)20-11)9-8-19-16-14-4-6-18-7-5-15(14)21-13(3)22-16/h10,18H,4-9H2,1-3H3,(H,19,21,22)
• InChIKey: DHTIYJARNONTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-[2-({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-[2-({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5571654
• LogD (pH = 7.4): -1.3080214
• Log P: 0.82326555
• 摩尔折射率: 96.8909 cm^3
• 极化性: 35.154217 Å^3
• 极化表面积: 82.51 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: 2
• Log P: 0.95
• LOG S: -2.4
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4