2-methyl-6-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 835842
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H23N5O2/c1-15-23-19(13-20(27)24-15)17-6-10-25(11-7-17)21(28)18-5-2-4-16(12-18)14-26-9-3-8-22-26/h2-5,8-9,12-13,17H,6-7,10-11,14H2,1H3,(H,23,24,27)
• InChIKey: RFEYWRMWIAXEJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6376996
• LogD (pH = 7.4): 2.6378224
• Log P: 2.6378348
• 摩尔折射率: 118.4166 cm^3
• 极化性: 39.98437 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: -0.52
• LOG S: -2.82
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4