1-[2-methyl-4-({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 550864
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c12c(nc(nc1CN(C(=O)C)CC2)C)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C19H21N7O/c1-13-23-18-10-25(14(2)27)8-7-17(18)19(24-13)21-9-15-3-5-16(6-4-15)26-12-20-11-22-26/h3-6,11-12H,7-10H2,1-2H3,(H,21,23,24)
• InChIKey: LNPFOUHILNDOPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-methyl-4-({[4-(1,2,4-triazol-1-yl)phenyl]methyl}amino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-2-methyl-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.519909
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.935399
• LogD (pH = 7.4): 1.1347812
• Log P: 1.138026
• 摩尔折射率: 105.6037 cm^3
• 极化性: 38.750736 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.58
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4