N-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 346747
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1cccs1
• InChI: InChI=1S/C15H19N3O4S/c1-16-12(9-13(19)17(2)15(16)21)14(20)18(6-7-22-3)10-11-5-4-8-23-11/h4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: VFWFRULHZWHSRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide
• 别名: N-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-N-(2-thienylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45047596
• LogD (pH = 7.4): 0.45047614
• Log P: 0.45047614
• 摩尔折射率: 87.2296 cm^3
• 极化性: 32.70062 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.34
• 极化表面积: 73.54 Å^2
• 可自由旋转的化学键: 6