N-[2-(2,4-dimethoxyphenyl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 636060
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCNc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C19H26N4O2/c1-13-22-17-8-10-20-9-7-16(17)19(23-13)21-11-6-14-4-5-15(24-2)12-18(14)25-3/h4-5,12,20H,6-11H2,1-3H3,(H,21,22,23)
• InChIKey: GJBUZSGGRITCSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dimethoxyphenyl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(2,4-dimethoxyphenyl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(2,4-dimethoxyphenyl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1301361
• LogD (pH = 7.4): 0.1199572
• Log P: 2.251486
• 摩尔折射率: 100.8828 cm^3
• 极化性: 37.681454 Å^3
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.22
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 6