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

• ChemBase编号: 423517
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CNC1CN(c2ncccn2)CCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C21H26N6/c1-16-12-17(2)19(20(13-16)27-11-5-9-25-27)14-24-18-6-3-10-26(15-18)21-22-7-4-8-23-21/h4-5,7-9,11-13,18,24H,3,6,10,14-15H2,1-2H3
• InChIKey: DNHDPAJHMCTMAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6015324
• LogD (pH = 7.4): 1.6950117
• Log P: 3.7748609
• 摩尔折射率: 110.0892 cm^3
• 极化性: 41.737724 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: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.99
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5