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

• ChemBase编号: 376891
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: n1c(nc2c(c1NCc1c(C)cccc1)CCNC2)c1cnccc1
• Canonical SMILES: Cc1ccccc1CNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H21N5/c1-14-5-2-3-6-15(14)12-23-20-17-8-10-22-13-18(17)24-19(25-20)16-7-4-9-21-11-16/h2-7,9,11,22H,8,10,12-13H2,1H3,(H,23,24,25)
• InChIKey: RMQYPCXWPXVWPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.971264
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.73186255
• LogD (pH = 7.4): 2.4953294
• Log P: 3.2879539
• 摩尔折射率: 112.173 cm^3
• 极化性: 38.523243 Å^3
• 极化表面积: 62.73 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: 1.8
• LOG S: -2.15
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4