3-{1-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea

• ChemBase编号: 656726
• 分子式: C20H24N8O
• 平均质量: 392.45756
• 单一同位素质量: 392.20730743
• SMILES: c1(n(ncc1)C1CCN(c2nc(ncc2)N)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)Nc1ccnn1C1CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C20H24N8O/c1-14-4-2-3-5-16(14)24-20(29)26-18-7-11-23-28(18)15-8-12-27(13-9-15)17-6-10-22-19(21)25-17/h2-7,10-11,15H,8-9,12-13H2,1H3,(H2,21,22,25)(H2,24,26,29)
• InChIKey: RMGRJSBOGXWDRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea
• IUPAC传统名: 3-{2-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methylphenyl)urea
• 别名: N-{1-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.707465
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2712176
• LogD (pH = 7.4): 2.3394253
• Log P: 2.5879612
• 摩尔折射率: 126.8245 cm^3
• 极化性: 41.15686 Å^3
• 极化表面积: 113.99 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: 3
• Log P: 2.34
• LOG S: -4.06
• 极化表面积: 113.99 Å^2
• 可自由旋转的化学键: 4