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

• ChemBase编号: 762511
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(Cc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C19H24N8/c1-13-21-17(16-7-4-8-20-11-16)10-18(22-13)27(2)12-14-5-3-6-15(9-14)19-23-25-26-24-19/h3,5-6,9-10,16,20H,4,7-8,11-12H2,1-2H3,(H,23,24,25,26)
• InChIKey: JHVLZVBFUUGOFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2138877
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.86779565
• LogD (pH = 7.4): 1.0113795
• Log P: 1.00719
• 摩尔折射率: 118.9327 cm^3
• 极化性: 39.972458 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: 2.51
• LOG S: -2.99
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 5