4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 687195
• 分子式: C19H18FN7
• 平均质量: 363.3915232
• 单一同位素质量: 363.16077183
• SMILES: c1(cn(nc1)c1ccc(cc1)F)c1nc(N(Cc2n[nH]c(c2)C)C)ncc1
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)c1ccnc(n1)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C19H18FN7/c1-13-9-16(25-24-13)12-26(2)19-21-8-7-18(23-19)14-10-22-27(11-14)17-5-3-15(20)4-6-17/h3-11H,12H2,1-2H3,(H,24,25)
• InChIKey: VTSKOKLMBDDZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine
• 别名: 4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.482876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4062855
• LogD (pH = 7.4): 3.407832
• Log P: 3.4078517
• 摩尔折射率: 103.3667 cm^3
• 极化性: 39.20449 Å^3
• 极化表面积: 75.52 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: 3.3
• LOG S: -4.66
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5