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

• ChemBase编号: 829645
• 分子式: C17H14N8
• 平均质量: 330.34666
• 单一同位素质量: 330.13414249
• SMILES: n1(c(nnn1)CNc1nc(c2ccncc2)ccn1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnnc1CNc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C17H14N8/c1-2-4-14(5-3-1)25-16(22-23-24-25)12-20-17-19-11-8-15(21-17)13-6-9-18-10-7-13/h1-11H,12H2,(H,19,20,21)
• InChIKey: UJDQKIOPERYCLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.376158
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8300198
• LogD (pH = 7.4): 1.8514864
• Log P: 1.8517668
• 摩尔折射率: 96.3439 cm^3
• 极化性: 36.498837 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: 1.91
• LOG S: -2.12
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5