2-(4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 856291
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CCC(CC2)CO)cc1
• Canonical SMILES: OCC1CCN(CC1)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C22H27N5O2/c28-16-18-6-11-26(12-7-18)15-17-2-4-19(5-3-17)22-24-20(14-21(29)25-22)8-13-27-10-1-9-23-27/h1-5,9-10,14,18,28H,6-8,11-13,15-16H2,(H,24,25,29)
• InChIKey: VCTTWCJVFMCJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)-6-[2-(pyrazol-1-yl)ethyl]-3H-pyrimidin-4-one
• 别名: 2-(4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)-6-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.234329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8385011
• LogD (pH = 7.4): -0.1462236
• Log P: 0.794681
• 摩尔折射率: 126.0335 cm^3
• 极化性: 42.95601 Å^3
• 极化表面积: 82.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.56
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 7