2-methyl-N-[3-(methylsulfanyl)propyl]imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 458231
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCCCSC
• Canonical SMILES: Cc1nc2n(c1C(=O)NCCCSC)cccn2
• InChI: InChI=1S/C12H16N4OS/c1-9-10(11(17)13-6-4-8-18-2)16-7-3-5-14-12(16)15-9/h3,5,7H,4,6,8H2,1-2H3,(H,13,17)
• InChIKey: URLZURVCRCVJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(methylsulfanyl)propyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2-methyl-N-[3-(methylsulfanyl)propyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: 2-methyl-N-[3-(methylthio)propyl]imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.808794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.058859844
• LogD (pH = 7.4): -0.058782104
• Log P: -0.058781113
• 摩尔折射率: 75.071 cm^3
• 极化性: 27.456608 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.02
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5