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

• ChemBase编号: 336974
• 分子式: C19H18ClN5
• 平均质量: 351.83272
• 单一同位素质量: 351.12507328
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)NCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CNc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C19H18ClN5/c20-14-6-4-13(5-7-14)11-23-18-15-8-10-21-12-17(15)24-19(25-18)16-3-1-2-9-22-16/h1-7,9,21H,8,10-12H2,(H,23,24,25)
• InChIKey: FDQWMWYVVMTTKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.788933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2082772
• LogD (pH = 7.4): 2.9630547
• Log P: 3.739448
• 摩尔折射率: 111.5646 cm^3
• 极化性: 38.59704 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: 1.93
• LOG S: -2.41
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4