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

• ChemBase编号: 342575
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c1(nc(nc2c1CCNC2)C)NCC(c1ccccc1)C
• Canonical SMILES: Cc1nc(NCC(c2ccccc2)C)c2c(n1)CNCC2
• InChI: InChI=1S/C17H22N4/c1-12(14-6-4-3-5-7-14)10-19-17-15-8-9-18-11-16(15)20-13(2)21-17/h3-7,12,18H,8-11H2,1-2H3,(H,19,20,21)
• InChIKey: RLZBQIFLYYPESY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49231732
• LogD (pH = 7.4): 2.2300878
• Log P: 2.8337746
• 摩尔折射率: 87.7286 cm^3
• 极化性: 32.734024 Å^3
• 极化表面积: 49.84 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: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -2.34
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4