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

• ChemBase编号: 364061
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCC(Nc2ncccn2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C19H21FN6/c20-16-4-2-14(3-5-16)18-15(12-23-25-18)13-26-10-6-17(7-11-26)24-19-21-8-1-9-22-19/h1-5,8-9,12,17H,6-7,10-11,13H2,(H,23,25)(H,21,22,24)
• InChIKey: WEWWFVUPLDPRNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416861
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22178848
• LogD (pH = 7.4): 1.5544184
• Log P: 2.4325404
• 摩尔折射率: 101.5938 cm^3
• 极化性: 38.518505 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.43
• LOG S: -2.84
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5