N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 849781
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C17H21N5OS/c1-11-6-9-24-15(11)13(21(3)4)10-19-16(23)14-12(2)20-17-18-7-5-8-22(14)17/h5-9,13H,10H2,1-4H3,(H,19,23)
• InChIKey: NZLCVFZTNVFKEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.782502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5333743
• LogD (pH = 7.4): 0.23961264
• Log P: 1.16217
• 摩尔折射率: 97.4667 cm^3
• 极化性: 35.92444 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.67
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5