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

• ChemBase编号: 652486
• 分子式: C21H23F2N5O
• 平均质量: 399.4370264
• 单一同位素质量: 399.18706682
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CCC(CC2)(F)F)cc1
• Canonical SMILES: O=c1cc(CCn2cccn2)nc([nH]1)c1ccc(cc1)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C21H23F2N5O/c22-21(23)7-12-27(13-8-21)15-16-2-4-17(5-3-16)20-25-18(14-19(29)26-20)6-11-28-10-1-9-24-28/h1-5,9-10,14H,6-8,11-13,15H2,(H,25,26,29)
• InChIKey: UYZIMXOBNSIBPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.103927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06432168
• LogD (pH = 7.4): 1.8157246
• Log P: 2.2273788
• 摩尔折射率: 119.0938 cm^3
• 极化性: 39.930363 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.34
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6