2-methyl-N-[2-(5-methylfuran-2-yl)ethyl]imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 536666
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C15H16N4O2/c1-10-4-5-12(21-10)6-8-16-14(20)13-11(2)18-15-17-7-3-9-19(13)15/h3-5,7,9H,6,8H2,1-2H3,(H,16,20)
• InChIKey: RLBHYLSALZKLTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(5-methylfuran-2-yl)ethyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(5-methylfuran-2-yl)ethyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: 2-methyl-N-[2-(5-methyl-2-furyl)ethyl]imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.80362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.022855302
• LogD (pH = 7.4): -0.022777615
• Log P: -0.022776622
• 摩尔折射率: 80.2523 cm^3
• 极化性: 28.951641 Å^3
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.58
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4