4-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N,6-dimethylpyrimidin-2-amine

• ChemBase编号: 352560
• 分子式: C20H23FN6
• 平均质量: 366.4352232
• 单一同位素质量: 366.19682299
• SMILES: n1c(N2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)cc(nc1NC)C
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C20H23FN6/c1-13-10-18(25-20(22-2)24-13)27-8-6-14(7-9-27)19-17(12-23-26-19)15-4-3-5-16(21)11-15/h3-5,10-12,14H,6-9H2,1-2H3,(H,23,26)(H,22,24,25)
• InChIKey: CESSZQLKZIQGTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-N,6-dimethylpyrimidin-2-amine
• 别名: 4-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4360291
• LogD (pH = 7.4): 2.6526873
• Log P: 3.2425191
• 摩尔折射率: 107.9758 cm^3
• 极化性: 39.817287 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.347451

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.42
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4