2-methyl-6-{1-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 452310
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(ccn1)CN1CCC(c2nc(nc(c2)O)C)CC1)c1ccccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-15-22-19(13-20(26)23-15)16-8-11-24(12-9-16)14-18-7-10-21-25(18)17-5-3-2-4-6-17/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H,22,23,26)
• InChIKey: NQYZUAKXGBUCLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[(2-phenylpyrazol-3-yl)methyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(1-phenyl-1H-pyrazol-5-yl)methyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.792022
• LogD (pH = 7.4): 2.5406146
• Log P: 3.1223316
• 摩尔折射率: 102.8107 cm^3
• 极化性: 39.35076 Å^3
• 极化表面积: 67.07 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: 0.68
• LOG S: -1.32
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4