5-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-N-methylpyrimidin-2-amine

• ChemBase编号: 478826
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)c2cnc(nc2)NC)CCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN6O/c1-22-20-23-9-15(10-24-20)19(28)27-8-2-3-14(12-27)18-17(11-25-26-18)13-4-6-16(21)7-5-13/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: XOSBQHJKULDYBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7480365
• LogD (pH = 7.4): 1.7481946
• Log P: 1.7481966
• 摩尔折射率: 107.4152 cm^3
• 极化性: 39.843876 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.82
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4