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

• ChemBase编号: 779942
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1c(C)nc2n1cccn2)CCN1CCCC1
• InChI: InChI=1S/C16H23N5O/c1-3-20(12-11-19-8-4-5-9-19)15(22)14-13(2)18-16-17-7-6-10-21(14)16/h6-7,10H,3-5,8-9,11-12H2,1-2H3
• InChIKey: FGGKDLZTNXXVMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9190524
• LogD (pH = 7.4): -1.1641126
• Log P: -0.062091436
• 摩尔折射率: 88.4391 cm^3
• 极化性: 32.548344 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 1.16
• LOG S: -2.39
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5