N-(1-benzothiophen-5-ylmethyl)-4-ethyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 378669
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: C1(=C(NC(=O)NC1CC)C)C(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: CCC1NC(=O)NC(=C1C(=O)NCc1ccc2c(c1)ccs2)C
• InChI: InChI=1S/C17H19N3O2S/c1-3-13-15(10(2)19-17(22)20-13)16(21)18-9-11-4-5-14-12(8-11)6-7-23-14/h4-8,13H,3,9H2,1-2H3,(H,18,21)(H2,19,20,22)
• InChIKey: YMPMBMBPGSTKTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-4-ethyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-4-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-4-ethyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.742727
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.676355
• LogD (pH = 7.4): 1.6763538
• Log P: 1.6763556
• 摩尔折射率: 91.2478 cm^3
• 极化性: 35.641212 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 4.27
• LOG S: -5.25
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4