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

• ChemBase编号: 630779
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n1c(nc2c(c1NCCCc1ccccc1)CCNC2)c1cnccc1
• Canonical SMILES: c1ccc(cc1)CCCNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C21H23N5/c1-2-6-16(7-3-1)8-4-12-24-21-18-10-13-23-15-19(18)25-20(26-21)17-9-5-11-22-14-17/h1-3,5-7,9,11,14,23H,4,8,10,12-13,15H2,(H,24,25,26)
• InChIKey: JYZDOCGKTPKMCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.92545015
• LogD (pH = 7.4): 2.6889417
• Log P: 3.4826856
• 摩尔折射率: 116.4878 cm^3
• 极化性: 40.372868 Å^3

Provided by Chembridge

• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -2.73