2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenyl)-6-(methoxymethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 382585
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(C2CN(C2)Cc2ccc(c3[nH]c(=O)cc(n3)COC)cc2)nc(cc1C)C
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C21H25N5O2/c1-14-8-15(2)26(24-14)19-11-25(12-19)10-16-4-6-17(7-5-16)21-22-18(13-28-3)9-20(27)23-21/h4-9,19H,10-13H2,1-3H3,(H,22,23,27)
• InChIKey: FPVYJRFRUWSHPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenyl)-6-(methoxymethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}phenyl)-6-(methoxymethyl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenyl)-6-(methoxymethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.057765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23351939
• LogD (pH = 7.4): 1.4319364
• Log P: 1.5335311
• 摩尔折射率: 121.1117 cm^3
• 极化性: 41.029354 Å^3
• 极化表面积: 71.75 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.88
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6