1-(6-methyl-2-phenylpyrimidin-4-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidin-4-amine

• ChemBase编号: 712717
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1c(N2CCC(NCc3nnn[nH]3)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NCc1nnn[nH]1
• InChI: InChI=1S/C18H22N8/c1-13-11-17(21-18(20-13)14-5-3-2-4-6-14)26-9-7-15(8-10-26)19-12-16-22-24-25-23-16/h2-6,11,15,19H,7-10,12H2,1H3,(H,22,23,24,25)
• InChIKey: TTWSGVOIVOWPGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidin-4-amine
• 别名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-(1H-tetrazol-5-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 3.0127182
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.32852787
• LogD (pH = 7.4): 0.42778105
• Log P: 0.38053563
• 摩尔折射率: 113.8236 cm^3
• 极化性: 38.214905 Å^3
• 极化表面积: 95.51 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: 1.17
• LOG S: -1.75
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 5