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

• ChemBase编号: 659140
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1(nccc1)c1c(CNc2nc(nc(c2)C2CCNCC2)C)cccc1
• Canonical SMILES: Cc1nc(NCc2ccccc2n2cccn2)cc(n1)C1CCNCC1
• InChI: InChI=1S/C20H24N6/c1-15-24-18(16-7-10-21-11-8-16)13-20(25-15)22-14-17-5-2-3-6-19(17)26-12-4-9-23-26/h2-6,9,12-13,16,21H,7-8,10-11,14H2,1H3,(H,22,24,25)
• InChIKey: HCVBBHMECKJOPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.195889
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.78994894
• LogD (pH = 7.4): 0.17626823
• Log P: 2.6748116
• 摩尔折射率: 105.8514 cm^3
• 极化性: 39.887867 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: 2.43
• LOG S: -2.81
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5