6-{1-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 537817
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C1(C(C1)(C)C)(C(=O)N1CC(c2cc(=O)[nH]cn2)CCC1)c1sccc1
• Canonical SMILES: O=C(C1(CC1(C)C)c1cccs1)N1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C19H23N3O2S/c1-18(2)11-19(18,15-6-4-8-25-15)17(24)22-7-3-5-13(10-22)14-9-16(23)21-12-20-14/h4,6,8-9,12-13H,3,5,7,10-11H2,1-2H3,(H,20,21,23)
• InChIKey: ZYTIXROYPLTAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]piperidin-3-yl}-3H-pyrimidin-4-one
• 别名: 6-(1-{[2,2-dimethyl-1-(2-thienyl)cyclopropyl]carbonyl}piperidin-3-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.42915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0127966
• LogD (pH = 7.4): 2.009322
• Log P: 2.012902
• 摩尔折射率: 98.28 cm^3
• 极化性: 37.340107 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.48
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3