4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-{[3-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-2-amine

• ChemBase编号: 638113
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCc1cc(n2ncnc2)ccc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCc1cccc(c1)n1cncn1
• InChI: InChI=1S/C20H22N8/c1-3-9-27-15(2)18(12-24-27)19-7-8-22-20(26-19)23-11-16-5-4-6-17(10-16)28-14-21-13-25-28/h4-8,10,12-14H,3,9,11H2,1-2H3,(H,22,23,26)
• InChIKey: GIWDIWKKFBJWLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-{[3-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(5-methyl-1-propylpyrazol-4-yl)-N-{[3-(1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-2-amine
• 别名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-1-yl)benzyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.524364
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8622196
• LogD (pH = 7.4): 2.864865
• Log P: 2.864899
• 摩尔折射率: 123.1004 cm^3
• 极化性: 42.283978 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.45
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 7