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

• ChemBase编号: 666908
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n1c(nc2c(c1NCCNc1ccccc1)CCNC2)c1ccncc1
• Canonical SMILES: c1ccc(cc1)NCCNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C20H22N6/c1-2-4-16(5-3-1)23-12-13-24-20-17-8-11-22-14-18(17)25-19(26-20)15-6-9-21-10-7-15/h1-7,9-10,22-23H,8,11-14H2,(H,24,25,26)
• InChIKey: GAAIFUXODPDWTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.530523
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.19787575
• LogD (pH = 7.4): 1.6143101
• Log P: 2.4136462
• 摩尔折射率: 116.802 cm^3
• 极化性: 39.730995 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 3
• Log P: 0.8
• LOG S: -1.4
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 6