3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethylpropanamide

• ChemBase编号: 473112
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S1(=O)(=O)CC(N(C(=O)CCn2c(=O)nc(cc2C)C)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H23N3O4S/c1-4-17(13-6-8-23(21,22)10-13)14(19)5-7-18-12(3)9-11(2)16-15(18)20/h9,13H,4-8,10H2,1-3H3
• InChIKey: XPGIBTVQCZTFPM-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-1λ^6-thiolan-3-yl)-N-ethylpropanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylpropanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4722859
• LogD (pH = 7.4): -1.4722854
• Log P: -1.4722854
• 摩尔折射率: 87.9703 cm^3
• 极化性: 34.062405 Å^3
• 极化表面积: 87.12 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: 5
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.54
• 极化表面积: 89.34 Å^2
• 可自由旋转的化学键: 5