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

• ChemBase编号: 859082
• 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)C2CCNCC2)C)cccc1
• Canonical SMILES: Cc1nc(NCc2ccccc2n2ccnc2C)cc(n1)C1CCNCC1
• InChI: InChI=1S/C21H26N6/c1-15-25-19(17-7-9-22-10-8-17)13-21(26-15)24-14-18-5-3-4-6-20(18)27-12-11-23-16(27)2/h3-6,11-13,17,22H,7-10,14H2,1-2H3,(H,24,25,26)
• InChIKey: FHGTYTXAKNRCSD-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-4-yl)pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: 2-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.19989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8716117
• LogD (pH = 7.4): -0.015524825
• Log P: 2.6197486
• 摩尔折射率: 119.8788 cm^3
• 极化性: 41.662403 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: 2.55
• LOG S: -3.01
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5