4-ethyl-5-methyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]thiophene-3-carboxamide

• ChemBase编号: 361699
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(c(c(sc1)C)CC)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CCc1c(C)scc1C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H19N3O2S/c1-4-11-10(3)21-8-12(11)15(20)16-6-5-13-17-9(2)7-14(19)18-13/h7-8H,4-6H2,1-3H3,(H,16,20)(H,17,18,19)
• InChIKey: TWTKZKVXDVJPQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]thiophene-3-carboxamide
• IUPAC传统名: 4-ethyl-5-methyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]thiophene-3-carboxamide
• 别名: 4-ethyl-5-methyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.247033
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0630908
• LogD (pH = 7.4): 2.057756
• Log P: 2.0631855
• 摩尔折射率: 85.1465 cm^3
• 极化性: 31.08115 Å^3
• 极化表面积: 70.56 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: 2
• Log P: 1.99
• LOG S: -3.13
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5