N-[2-(4-ethylphenyl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 591725
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: n1c(nc2c(c1NCCc1ccc(cc1)CC)CCNC2)c1ccncc1
• Canonical SMILES: CCc1ccc(cc1)CCNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C22H25N5/c1-2-16-3-5-17(6-4-16)7-14-25-22-19-10-13-24-15-20(19)26-21(27-22)18-8-11-23-12-9-18/h3-6,8-9,11-12,24H,2,7,10,13-15H2,1H3,(H,25,26,27)
• InChIKey: KIMUVWDUWABGLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylphenyl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(4-ethylphenyl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(4-ethylphenyl)ethyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4256166
• LogD (pH = 7.4): 3.1836793
• Log P: 3.9824924
• 摩尔折射率: 121.529 cm^3
• 极化性: 42.1351 Å^3
• 极化表面积: 62.73 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: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.12
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6