N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase编号: 550873
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1(nc(cc1C)C)c1cc(CNC2CN(c3ncccn3)CCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C21H26N6/c1-16-12-17(2)27(25-16)20-8-3-6-18(13-20)14-24-19-7-4-11-26(15-19)21-22-9-5-10-23-21/h3,5-6,8-10,12-13,19,24H,4,7,11,14-15H2,1-2H3
• InChIKey: VANGBPJOLFCILP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• 别名: N-[3-(3,5-dimethyl-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): -0.0940501
• LogD (pH = 7.4): 1.008235
• Log P: 3.0789497
• 摩尔折射率: 109.748 cm^3
• 极化性: 41.732605 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: 3.21
• LOG S: -5.57
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5