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

• ChemBase编号: 779408
• 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)CN1CC(c2cc(=O)[nH]cn2)CCC1
• Canonical SMILES: Cn1ncc(c1c1ccccc1)CN1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C20H23N5O/c1-24-20(15-6-3-2-4-7-15)17(11-23-24)13-25-9-5-8-16(12-25)18-10-19(26)22-14-21-18/h2-4,6-7,10-11,14,16H,5,8-9,12-13H2,1H3,(H,21,22,26)
• InChIKey: XEBDUWNHAPAXOI-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-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[(1-methyl-5-phenylpyrazol-4-yl)methyl]piperidin-3-yl}-3H-pyrimidin-4-one
• 别名: 6-{1-[(1-methyl-5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.597205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7075611
• LogD (pH = 7.4): -0.16154504
• Log P: 1.0706587
• 摩尔折射率: 114.6297 cm^3
• 极化性: 40.027332 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: 1.21
• LOG S: -2.78
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4