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

• ChemBase编号: 671351
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C20H24N6O/c1-27-17-4-2-15(3-5-17)19-16(12-23-25-19)13-26-10-7-14(8-11-26)18-6-9-22-20(21)24-18/h2-6,9,12,14H,7-8,10-11,13H2,1H3,(H,23,25)(H2,21,22,24)
• InChIKey: QEKRURUXCLDYQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.525025
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5927367
• LogD (pH = 7.4): 1.1272665
• Log P: 2.421653
• 摩尔折射率: 107.2139 cm^3
• 极化性: 41.315796 Å^3
• 极化表面积: 92.95 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: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -1.89
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 5