2-methyl-6-{1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 516161
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: n1(nnnc1)c1ccc(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)cc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H19N7O2/c1-12-20-16(9-17(26)21-12)14-3-2-8-24(10-14)18(27)13-4-6-15(7-5-13)25-11-19-22-23-25/h4-7,9,11,14H,2-3,8,10H2,1H3,(H,20,21,26)
• InChIKey: TZIRBNYBUAFQSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[4-(1H-tetrazol-1-yl)benzoyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6804622
• LogD (pH = 7.4): 1.6804628
• Log P: 1.6804737
• 摩尔折射率: 101.6815 cm^3
• 极化性: 37.183334 Å^3
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.19
• LOG S: -2.16
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 3