N-butyl-2-methyl-N-(thiophen-3-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 338684
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N(Cc1cscc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1c(C)nc2n1cccn2)Cc1cscc1
• InChI: InChI=1S/C17H20N4OS/c1-3-4-8-20(11-14-6-10-23-12-14)16(22)15-13(2)19-17-18-7-5-9-21(15)17/h5-7,9-10,12H,3-4,8,11H2,1-2H3
• InChIKey: LTPPNPJBTVGKCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-methyl-N-(thiophen-3-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-butyl-2-methyl-N-(thiophen-3-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-butyl-2-methyl-N-(3-thienylmethyl)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): 1.9853976
• LogD (pH = 7.4): 1.9854717
• Log P: 1.9854727
• 摩尔折射率: 93.7224 cm^3
• 极化性: 34.47493 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.01
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 6