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

• ChemBase编号: 514565
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1(c(nnc1)CC1CCN(c2nc(ncc2CC)C)CC1)c1ccccc1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)Cc1nncn1c1ccccc1)C
• InChI: InChI=1S/C21H26N6/c1-3-18-14-22-16(2)24-21(18)26-11-9-17(10-12-26)13-20-25-23-15-27(20)19-7-5-4-6-8-19/h4-8,14-15,17H,3,9-13H2,1-2H3
• InChIKey: MSTVYMJSAILZKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8849082
• LogD (pH = 7.4): 3.520857
• Log P: 3.5407984
• 摩尔折射率: 120.7076 cm^3
• 极化性: 41.0922 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.86
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5