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

• ChemBase编号: 481941
• 分子式: C20H17FN6
• 平均质量: 360.3875832
• 单一同位素质量: 360.14987279
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(c1nc(c2ccncc2)ccn1)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(c1nccc(n1)c1ccncc1)C
• InChI: InChI=1S/C20H17FN6/c1-27(20-23-11-8-18(25-20)14-6-9-22-10-7-14)13-16-12-24-26-19(16)15-2-4-17(21)5-3-15/h2-12H,13H2,1H3,(H,24,26)
• InChIKey: KVLVQXFARAMRAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(4-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.496731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.836367
• LogD (pH = 7.4): 3.8561456
• Log P: 3.8564034
• 摩尔折射率: 102.9848 cm^3
• 极化性: 40.420033 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 3.31
• LOG S: -4.38
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5