2-(3-methylphenyl)-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 853715
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2CCC(Cn3nccc3)CC2)c(nc(nc1)c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H23N5O2/c1-15-4-2-5-17(12-15)19-22-13-18(20(27)24-19)21(28)25-10-6-16(7-11-25)14-26-9-3-8-23-26/h2-5,8-9,12-13,16H,6-7,10-11,14H2,1H3,(H,22,24,27)
• InChIKey: FXVHPRNNCMAPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(3-methylphenyl)-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-(3-methylphenyl)-5-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.782921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7425358
• LogD (pH = 7.4): 3.7424982
• Log P: 3.7426746
• 摩尔折射率: 129.5832 cm^3
• 极化性: 40.668125 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.41
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4