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

• ChemBase编号: 575822
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)NCc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C20H21N5/c1-14-4-2-3-5-16(14)12-23-20-17-8-11-22-13-18(17)24-19(25-20)15-6-9-21-10-7-15/h2-7,9-10,22H,8,11-13H2,1H3,(H,23,24,25)
• InChIKey: ZDDHSWVQNVSKGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.01542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.732158
• LogD (pH = 7.4): 2.4901943
• Log P: 3.2879539
• 摩尔折射率: 112.173 cm^3
• 极化性: 38.52135 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: 1.61
• LOG S: -1.98
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4