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

• ChemBase编号: 663011
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCNc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCNc1ccccc1)c1cccnc1
• InChI: InChI=1S/C21H22N6O/c28-21(16-5-4-9-22-13-16)27-12-8-18-19(14-27)25-15-26-20(18)24-11-10-23-17-6-2-1-3-7-17/h1-7,9,13,15,23H,8,10-12,14H2,(H,24,25,26)
• InChIKey: KMODVFYYGHNWEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.115265
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2345303
• LogD (pH = 7.4): 1.3165238
• Log P: 1.3176236
• 摩尔折射率: 111.6273 cm^3
• 极化性: 40.41405 Å^3
• 极化表面积: 83.04 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: 2
• Log P: 0.66
• LOG S: -2.49
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6