2-phenyl-N-[1-(pyridin-3-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 439812
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)NC(c1cnccc1)CC
• Canonical SMILES: CCC(c1cccnc1)Nc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C21H23N5/c1-2-18(16-9-6-11-22-13-16)24-21-17-10-12-23-14-19(17)25-20(26-21)15-7-4-3-5-8-15/h3-9,11,13,18,23H,2,10,12,14H2,1H3,(H,24,25,26)
• InChIKey: QXAVUWQNDPGIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-[1-(pyridin-3-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-phenyl-N-[1-(pyridin-3-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 2-phenyl-N-(1-pyridin-3-ylpropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.09965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0675392
• LogD (pH = 7.4): 2.891422
• Log P: 3.6918504
• 摩尔折射率: 116.0746 cm^3
• 极化性: 40.441284 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5
• 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: -0.95
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5