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

• ChemBase编号: 526432
• 分子式: C21H25FN6
• 平均质量: 380.4618032
• 单一同位素质量: 380.21247305
• SMILES: n1(nc(cc1C)C)c1c(cc(cc1)F)CNC1CN(c2ncccn2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCCN(C1)c1ncccn1)n1nc(cc1C)C
• InChI: InChI=1S/C21H25FN6/c1-15-11-16(2)28(26-15)20-7-6-18(22)12-17(20)13-25-19-5-3-10-27(14-19)21-23-8-4-9-24-21/h4,6-9,11-12,19,25H,3,5,10,13-14H2,1-2H3
• InChIKey: BIGDDXAMHDANCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC传统名: N-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-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): 0.12376087
• LogD (pH = 7.4): 1.484844
• Log P: 3.2216516
• 摩尔折射率: 109.9644 cm^3
• 极化性: 41.36698 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: 3.56
• LOG S: -5.04
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5