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

• ChemBase编号: 846923
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2cnc(nc2)c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C21H26N6/c1-16-4-3-5-19(10-16)21-22-12-18(13-23-21)14-27-8-6-17(7-9-27)11-20-25-24-15-26(20)2/h3-5,10,12-13,15,17H,6-9,11,14H2,1-2H3
• InChIKey: HFHFOXHAROPONX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2716408
• LogD (pH = 7.4): 1.5205001
• Log P: 2.4155245
• 摩尔折射率: 120.597 cm^3
• 极化性: 41.486187 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: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.24
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5