N-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase编号: 781949
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c(c[nH]n1)CNC1CN(c2ncccn2)CCC1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CNC1CCCN(C1)c1ncccn1)C
• InChI: InChI=1S/C21H26N6/c1-15-6-7-16(2)19(11-15)20-17(13-25-26-20)12-24-18-5-3-10-27(14-18)21-22-8-4-9-23-21/h4,6-9,11,13,18,24H,3,5,10,12,14H2,1-2H3,(H,25,26)
• InChIKey: AQSNKUJQLHHBLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC传统名: N-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• 别名: N-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.488763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.90095997
• LogD (pH = 7.4): 2.1851282
• Log P: 4.026302
• 摩尔折射率: 110.1791 cm^3
• 极化性: 42.43064 Å^3
• 极化表面积: 69.73 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: 3.21
• LOG S: -4.63
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5