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

• ChemBase编号: 576685
• 分子式: C19H18N8
• 平均质量: 358.39982
• 单一同位素质量: 358.16544262
• SMILES: n1n[nH]c(n1)c1cc(CNc2nc(c3c(nc(cc3)C)C)ccn2)ccc1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H18N8/c1-12-6-7-16(13(2)22-12)17-8-9-20-19(23-17)21-11-14-4-3-5-15(10-14)18-24-26-27-25-18/h3-10H,11H2,1-2H3,(H,20,21,23)(H,24,25,26,27)
• InChIKey: HWKBGPSINUQVLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.8
• LOG S: -4.2
• 极化表面积: 105.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 116.6272 cm^3
• 极化性: 40.033405 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
• Acid pKa: 4.2987833
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7093359
• LogD (pH = 7.4): 0.674672
• Log P: 0.6903115