N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N,5-dimethyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 784364
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(c2nc(ncc2C)N(Cc2n(ccn2)Cc2ccccc2)C)ncnn1C
• Canonical SMILES: CN(c1ncc(c(n1)c1ncnn1C)C)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H22N8/c1-15-11-22-20(25-18(15)19-23-14-24-27(19)3)26(2)13-17-21-9-10-28(17)12-16-7-5-4-6-8-16/h4-11,14H,12-13H2,1-3H3
• InChIKey: JLWSUEIPADIMEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N,5-dimethyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-N,5-dimethyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N,5-dimethyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.617222
• LogD (pH = 7.4): 3.1140726
• Log P: 3.1292665
• 摩尔折射率: 131.3489 cm^3
• 极化性: 40.854477 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.78
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6