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

• ChemBase编号: 624175
• 分子式: C18H16N8
• 平均质量: 344.37324
• 单一同位素质量: 344.14979255
• SMILES: c1(nc(cc(n1)C)NCc1cc(c2nnn[nH]2)ccc1)c1cnccc1
• Canonical SMILES: Cc1cc(NCc2cccc(c2)c2nnn[nH]2)nc(n1)c1cccnc1
• InChI: InChI=1S/C18H16N8/c1-12-8-16(22-17(21-12)15-6-3-7-19-11-15)20-10-13-4-2-5-14(9-13)18-23-25-26-24-18/h2-9,11H,10H2,1H3,(H,20,21,22)(H,23,24,25,26)
• InChIKey: NHQYVQJZLIVLGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.293359
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0476118
• LogD (pH = 7.4): 1.0814209
• Log P: 0.99883085
• 摩尔折射率: 123.0501 cm^3
• 极化性: 37.584766 Å^3
• 极化表面积: 105.16 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: 2
• Log P: 2.04
• LOG S: -3.45
• 极化表面积: 105.16 Å^2
• 可自由旋转的化学键: 5