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

• ChemBase编号: 514944
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2cnc(nc2)C2CCCCC2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C18H26N6/c1-13-21-18(23-22-13)16-8-5-9-24(16)12-14-10-19-17(20-11-14)15-6-3-2-4-7-15/h10-11,15-16H,2-9,12H2,1H3,(H,21,22,23)
• InChIKey: OMQMGNBPCHAGOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.359386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5616472
• LogD (pH = 7.4): 3.029301
• Log P: 3.0859463
• 摩尔折射率: 95.8034 cm^3
• 极化性: 36.064102 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: 0.95
• LOG S: -1.38
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4