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

• ChemBase编号: 493893
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1c([nH]nc1C)C1CCN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: Cc1nc([nH]n1)C1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H28N6/c1-14-22-19(24-23-14)17-7-9-25(10-8-17)13-15-11-20-18(21-12-15)16-5-3-2-4-6-16/h11-12,16-17H,2-10,13H2,1H3,(H,22,23,24)
• InChIKey: YLFLZQMBNXQNEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-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: 10.644373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9048085
• LogD (pH = 7.4): 2.6089108
• Log P: 3.069983
• 摩尔折射率: 100.8144 cm^3
• 极化性: 37.82775 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: 1.34
• LOG S: -1.82
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4