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

• ChemBase编号: 717731
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1c(C)nc2n1cccn2)Cc1sccc1C)C
• InChI: InChI=1S/C18H22N4OS/c1-12(2)10-21(11-15-13(3)6-9-24-15)17(23)16-14(4)20-18-19-7-5-8-22(16)18/h5-9,12H,10-11H2,1-4H3
• InChIKey: BXWACZFLTKQBCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5516627
• LogD (pH = 7.4): 2.5517368
• Log P: 2.5517378
• 摩尔折射率: 98.4183 cm^3
• 极化性: 36.23256 Å^3
• 极化表面积: 50.5 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: 0
• Log P: 3.15
• LOG S: -4.38
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5