4-(2,6-dimethylpyridin-3-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 784144
• 分子式: C19H18N8
• 平均质量: 358.39982
• 单一同位素质量: 358.16544262
• SMILES: n1(c2c(CNc3nc(c4c(nc(cc4)C)C)ccn3)cccn2)ncnc1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCc1cccnc1n1ncnc1
• InChI: InChI=1S/C19H18N8/c1-13-5-6-16(14(2)25-13)17-7-9-22-19(26-17)23-10-15-4-3-8-21-18(15)27-12-20-11-24-27/h3-9,11-12H,10H2,1-2H3,(H,22,23,26)
• InChIKey: VYYOGGOYXINXBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.428495
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.28981
• LogD (pH = 7.4): 1.7685804
• Log P: 1.7800003
• 摩尔折射率: 104.9574 cm^3
• 极化性: 39.320396 Å^3
• 极化表面积: 94.3 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: 1
• Log P: 1.0
• LOG S: -2.67
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5