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

• ChemBase编号: 350344
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c12c(ncnc1CCNCC2)NCCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H24N4O2/c1-23-14-4-3-13(17(11-14)24-2)5-10-20-18-15-6-8-19-9-7-16(15)21-12-22-18/h3-4,11-12,19H,5-10H2,1-2H3,(H,20,21,22)
• InChIKey: MWZUXOGRHSPVQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dimethoxyphenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(2,4-dimethoxyphenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(2,4-dimethoxyphenyl)ethyl]-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): -1.4530699
• LogD (pH = 7.4): -0.35227826
• Log P: 1.7314849
• 摩尔折射率: 96.2584 cm^3
• 极化性: 35.91744 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: 1.93
• LOG S: -2.23
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 6