N-(1-benzothiophen-5-ylmethyl)-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide

• ChemBase编号: 852297
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H19N3O2S/c1-12-9-13(2)21(18(23)20-12)7-5-17(22)19-11-14-3-4-16-15(10-14)6-8-24-16/h3-4,6,8-10H,5,7,11H2,1-2H3,(H,19,22)
• InChIKey: XHOOUPASFBJGFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamide
• 别名: N-(1-benzothien-5-ylmethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.564523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7676444
• LogD (pH = 7.4): 1.7676449
• Log P: 1.7676449
• 摩尔折射率: 95.7267 cm^3
• 极化性: 37.073696 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.89
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5