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

• ChemBase编号: 419913
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C21H26N6/c1-16-24-19(17-8-5-10-22-14-17)13-21(25-16)26(2)15-18-7-3-4-9-20(18)27-12-6-11-23-27/h3-4,6-7,9,11-13,17,22H,5,8,10,14-15H2,1-2H3
• InChIKey: WFTYCGXSQJELHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.039461255
• LogD (pH = 7.4): 1.1993611
• Log P: 3.4665427
• 摩尔折射率: 109.9322 cm^3
• 极化性: 41.731724 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.98
• LOG S: -3.38
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5