N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 783690
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(nc(nc2c1CCNC2)C)NCc1c(n2cncc2)cccc1
• Canonical SMILES: Cc1nc(NCc2ccccc2n2cncc2)c2c(n1)CNCC2
• InChI: InChI=1S/C18H20N6/c1-13-22-16-11-19-7-6-15(16)18(23-13)21-10-14-4-2-3-5-17(14)24-9-8-20-12-24/h2-5,8-9,12,19H,6-7,10-11H2,1H3,(H,21,22,23)
• InChIKey: SGCVLJUADHLDDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.204348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0291358
• LogD (pH = 7.4): 1.2415705
• Log P: 1.8799478
• 摩尔折射率: 106.4504 cm^3
• 极化性: 36.205868 Å^3
• 极化表面积: 67.66 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.65
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4