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

• ChemBase编号: 608976
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: n1c(nc2c(c1NCCc1cnccc1)CCNC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nc(NCCc2cccnc2)c2c(n1)CNCC2
• InChI: InChI=1S/C20H21N5/c1-2-6-16(7-3-1)19-24-18-14-22-11-9-17(18)20(25-19)23-12-8-15-5-4-10-21-13-15/h1-7,10,13,22H,8-9,11-12,14H2,(H,23,24,25)
• InChIKey: WJROQIUBZLXKTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24516572
• LogD (pH = 7.4): 2.2562766
• Log P: 3.0624464
• 摩尔折射率: 111.8868 cm^3
• 极化性: 38.519875 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: 1.48
• LOG S: -0.57
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5