2,2-dimethyl-N-[2-(6-oxo-2-phenyl-1,6-dihydropyrimidin-4-yl)ethyl]-1-(thiophen-2-yl)cyclopropane-1-carboxamide

• ChemBase编号: 653254
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: C1(C(C1)(C)C)(c1sccc1)C(=O)NCCc1nc([nH]c(=O)c1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1(C)C)c1cccs1)NCCc1cc(=O)[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2S/c1-21(2)14-22(21,17-9-6-12-28-17)20(27)23-11-10-16-13-18(26)25-19(24-16)15-7-4-3-5-8-15/h3-9,12-13H,10-11,14H2,1-2H3,(H,23,27)(H,24,25,26)
• InChIKey: SHPBGMULCBJYAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[2-(6-oxo-2-phenyl-1,6-dihydropyrimidin-4-yl)ethyl]-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-[2-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)ethyl]-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• 别名: 2,2-dimethyl-N-[2-(6-oxo-2-phenyl-1,6-dihydropyrimidin-4-yl)ethyl]-1-(2-thienyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.071536
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2416217
• LogD (pH = 7.4): 3.2336383
• Log P: 3.2417397
• 摩尔折射率: 111.2585 cm^3
• 极化性: 42.105373 Å^3
• 极化表面积: 70.56 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: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.41
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 6