5-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4-phenylpyrimidin-2-amine

• ChemBase编号: 620872
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C21H24N6O/c1-2-14-12-24-26-18(14)16-8-10-27(11-9-16)20(28)17-13-23-21(22)25-19(17)15-6-4-3-5-7-15/h3-7,12-13,16H,2,8-11H2,1H3,(H,24,26)(H2,22,23,25)
• InChIKey: DSOMTCKATRRYEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.167233
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6047058
• LogD (pH = 7.4): 2.606057
• Log P: 2.6060743
• 摩尔折射率: 111.0744 cm^3
• 极化性: 41.952156 Å^3
• 极化表面积: 100.79 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: 1.78
• LOG S: -3.46
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4