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

• ChemBase编号: 558895
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1cc(n2ncnc2)ccc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1cccc(c1)n1cncn1)C
• InChI: InChI=1S/C18H18N8/c1-13-16(10-25(2)24-13)17-6-7-20-18(23-17)21-9-14-4-3-5-15(8-14)26-12-19-11-22-26/h3-8,10-12H,9H2,1-2H3,(H,20,21,23)
• InChIKey: BYDZIYFICZZZFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.518428
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9150041
• LogD (pH = 7.4): 1.9173476
• Log P: 1.9173775
• 摩尔折射率: 113.2696 cm^3
• 极化性: 38.595818 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.34
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5