6-{1-[(1-methyl-5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 835384
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(n(nc1)C)c1ccccc1)CN1CCC(c2cc(=O)[nH]cn2)CC1
• Canonical SMILES: Cn1ncc(c1c1ccccc1)CN1CCC(CC1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C20H23N5O/c1-24-20(16-5-3-2-4-6-16)17(12-23-24)13-25-9-7-15(8-10-25)18-11-19(26)22-14-21-18/h2-6,11-12,14-15H,7-10,13H2,1H3,(H,21,22,26)
• InChIKey: ZXXZOWGTXQCDEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.566077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7001139
• LogD (pH = 7.4): -0.104085326
• Log P: 1.0828817
• 摩尔折射率: 114.7285 cm^3
• 极化性: 40.027336 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 1.06
• LOG S: -2.65
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4