N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 852169
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(Cc1sc(cc1)C)C1CCCC1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1cn2c(n1)nccc2)C1CCCC1
• InChI: InChI=1S/C18H20N4OS/c1-13-7-8-15(24-13)11-22(14-5-2-3-6-14)17(23)16-12-21-10-4-9-19-18(21)20-16/h4,7-10,12,14H,2-3,5-6,11H2,1H3
• InChIKey: DXAKNQKHSAWCRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-cyclopentyl-N-[(5-methyl-2-thienyl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1290429
• LogD (pH = 7.4): 3.1290548
• Log P: 3.1290548
• 摩尔折射率: 96.2614 cm^3
• 极化性: 35.58951 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.77
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4