N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

• ChemBase编号: 532384
• 分子式: C15H20N4O2S2
• 平均质量: 352.4749
• 单一同位素质量: 352.1027679
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N(CCc1c(ncs1)C)C)C
• Canonical SMILES: Cc1nc([nH]c(=O)c1)SC(C(=O)N(CCc1scnc1C)C)C
• InChI: InChI=1S/C15H20N4O2S2/c1-9-7-13(20)18-15(17-9)23-11(3)14(21)19(4)6-5-12-10(2)16-8-22-12/h7-8,11H,5-6H2,1-4H3,(H,17,18,20)
• InChIKey: QFWHKHGAAHIZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
• 别名: N-methyl-2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.695632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.377896
• LogD (pH = 7.4): 1.3595173
• Log P: 1.3784692
• 摩尔折射率: 94.4918 cm^3
• 极化性: 35.441418 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 1.25
• LOG S: -2.84
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6