N-[2-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]pyridine-4-carboxamide

• ChemBase编号: 765596
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(nc2c(c1NCCNC(=O)c1ccncc1)CCNC2)c1ccccc1
• Canonical SMILES: O=C(c1ccncc1)NCCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c28-21(16-6-9-22-10-7-16)25-13-12-24-20-17-8-11-23-14-18(17)26-19(27-20)15-4-2-1-3-5-15/h1-7,9-10,23H,8,11-14H2,(H,25,28)(H,24,26,27)
• InChIKey: MUALFRXIJVRKGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]pyridine-4-carboxamide
• IUPAC传统名: N-[2-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]pyridine-4-carboxamide
• 别名: N-{2-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.156918
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6894424
• LogD (pH = 7.4): 1.0691912
• Log P: 1.8702929
• 摩尔折射率: 120.5833 cm^3
• 极化性: 41.40174 Å^3
• 极化表面积: 91.83 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: 5
• 质子供体: 3
• Log P: 0.26
• LOG S: -3.46
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 6