2-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 833591
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1(c(ncc1)C)c1c(CNc2nc(nc(c2)C2CNCCC2)C)cccc1
• Canonical SMILES: Cc1nc(NCc2ccccc2n2ccnc2C)cc(n1)C1CCCNC1
• InChI: InChI=1S/C21H26N6/c1-15-25-19(17-7-5-9-22-13-17)12-21(26-15)24-14-18-6-3-4-8-20(18)27-11-10-23-16(27)2/h3-4,6,8,10-12,17,22H,5,7,9,13-14H2,1-2H3,(H,24,25,26)
• InChIKey: MPFKPSAGVUPXRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: 2-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.170097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7138973
• LogD (pH = 7.4): 0.35881853
• Log P: 2.7656882
• 摩尔折射率: 119.7248 cm^3
• 极化性: 41.66202 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 2.71
• LOG S: -3.15
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5