2-(2-aminopyrimidin-5-yl)-8-methyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]quinoline-4-carboxamide

• ChemBase编号: 503803
• 分子式: C20H20N8O
• 平均质量: 388.4258
• 单一同位素质量: 388.1760073
• SMILES: n1c2c(c(C(=O)NC(Cn3ncnc3)C)cc1c1cnc(nc1)N)cccc2C
• Canonical SMILES: CC(NC(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)N)Cn1cncn1
• InChI: InChI=1S/C20H20N8O/c1-12-4-3-5-15-16(19(29)26-13(2)9-28-11-22-10-25-28)6-17(27-18(12)15)14-7-23-20(21)24-8-14/h3-8,10-11,13H,9H2,1-2H3,(H,26,29)(H2,21,23,24)
• InChIKey: KDXAIPCUKWFOGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-8-methyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]quinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-8-methyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]quinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-8-methyl-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6366976
• LogD (pH = 7.4): 1.6376873
• Log P: 1.6377
• 摩尔折射率: 121.6558 cm^3
• 极化性: 42.890945 Å^3
• 极化表面积: 124.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.68
• 极化表面积: 124.5 Å^2
• 可自由旋转的化学键: 5