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

• ChemBase编号: 671651
• 分子式: C19H21ClN6
• 平均质量: 368.86324
• 单一同位素质量: 368.15162238
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CNC1CN(c2ncccn2)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H21ClN6/c20-16-6-4-14(5-7-16)18-15(12-24-25-18)11-23-17-3-1-10-26(13-17)19-21-8-2-9-22-19/h2,4-9,12,17,23H,1,3,10-11,13H2,(H,24,25)
• InChIKey: DBQLBCFTLKXXOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.478105
• LogD (pH = 7.4): 1.7620986
• Log P: 3.603504
• 摩尔折射率: 104.9015 cm^3
• 极化性: 40.736515 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: 3.27
• LOG S: -3.83
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5