N1-phenyl-N2-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}ethane-1,2-diamine

• ChemBase编号: 487886
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n1c(nc2c(c1NCCNc1ccccc1)CCNC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)NCCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C21H23N5/c1-3-7-16(8-4-1)20-25-19-15-22-12-11-18(19)21(26-20)24-14-13-23-17-9-5-2-6-10-17/h1-10,22-23H,11-15H2,(H,24,25,26)
• InChIKey: YWSRLBBQYLAQFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-phenyl-N2-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}ethane-1,2-diamine
• IUPAC传统名: N1-phenyl-N2-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}ethane-1,2-diamine
• 别名: N-phenyl-N'-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.54539
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0359751
• LogD (pH = 7.4): 2.8456151
• Log P: 3.6474133
• 摩尔折射率: 118.9589 cm^3
• 极化性: 40.65081 Å^3
• 极化表面积: 61.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.06
• LOG S: -2.47
• 极化表面积: 61.87 Å^2
• 可自由旋转的化学键: 6