3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)propanamide

• ChemBase编号: 526966
• 分子式: C13H17N3O4S
• 平均质量: 311.35678
• 单一同位素质量: 311.09397704
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCn1c(=O)nc(cc1C)C
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C13H17N3O4S/c1-9-7-10(2)16(13(18)14-9)5-3-12(17)15-11-4-6-21(19,20)8-11/h4,6-7,11H,3,5,8H2,1-2H3,(H,15,17)
• InChIKey: VNNOHJXEBINNFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)propanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.575532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7366049
• LogD (pH = 7.4): -1.7366049
• Log P: -1.7366047
• 摩尔折射率: 78.2351 cm^3
• 极化性: 30.158705 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.55
• LOG S: -1.46
• 极化表面积: 98.13 Å^2
• 可自由旋转的化学键: 4