4-(2,6-dimethylpyridin-3-yl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 509308
• 分子式: C19H18N8
• 平均质量: 358.39982
• 单一同位素质量: 358.16544262
• SMILES: n1(c(nnn1)CNc1nc(c2c(nc(cc2)C)C)ccn1)c1ccccc1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H18N8/c1-13-8-9-16(14(2)22-13)17-10-11-20-19(23-17)21-12-18-24-25-26-27(18)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,20,21,23)
• InChIKey: VYIHGHUQEPRKGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.3614025
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6247985
• LogD (pH = 7.4): 2.1030934
• Log P: 2.1145072
• 摩尔折射率: 105.5269 cm^3
• 极化性: 40.031006 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: 2.93
• LOG S: -4.32
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5