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

• ChemBase编号: 476700
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NC1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NC1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H21FN6/c1-25-13-14(12-22-25)17-6-9-21-19(24-17)23-15-7-10-26(11-8-15)18-5-3-2-4-16(18)20/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,21,23,24)
• InChIKey: OGLIKAHBSKYOSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.015493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7205427
• LogD (pH = 7.4): 2.7228343
• Log P: 2.7228637
• 摩尔折射率: 112.6957 cm^3
• 极化性: 38.06819 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.68
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4