4-(2,6-dimethylpyridin-3-yl)-N-(1H-1,2,4-triazol-3-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 847184
• 分子式: C14H15N7
• 平均质量: 281.3158
• 单一同位素质量: 281.13889352
• SMILES: n1c(n[nH]c1)CNc1nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCc1n[nH]cn1
• InChI: InChI=1S/C14H15N7/c1-9-3-4-11(10(2)19-9)12-5-6-15-14(20-12)16-7-13-17-8-18-21-13/h3-6,8H,7H2,1-2H3,(H,15,16,20)(H,17,18,21)
• InChIKey: CPNMTOWTYACDTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-(1H-1,2,4-triazol-3-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-(1H-1,2,4-triazol-3-ylmethyl)pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-(1H-1,2,4-triazol-3-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 8.776161
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.73316133
• LogD (pH = 7.4): 1.1967096
• Log P: 1.2257297
• 摩尔折射率: 81.6372 cm^3
• 极化性: 30.617573 Å^3
• 极化表面积: 92.27 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: 2
• Log P: 0.98
• LOG S: -2.09
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 4