5-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine

• ChemBase编号: 572414
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1c([nH]nc1C)C1CCN(Cc2cnc(nc2)c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C20H24N6/c1-14-4-3-5-18(10-14)19-21-11-16(12-22-19)13-26-8-6-17(7-9-26)20-23-15(2)24-25-20/h3-5,10-12,17H,6-9,13H2,1-2H3,(H,23,24,25)
• InChIKey: SZEXOKVKJDBRML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine
• IUPAC传统名: 5-{[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine
• 别名: 2-(3-methylphenyl)-5-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 10.644957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9392038
• LogD (pH = 7.4): 2.7169716
• Log P: 3.4372149
• 摩尔折射率: 115.4401 cm^3
• 极化性: 39.63212 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.53
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4