N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 406368
• 分子式: C20H18N4OS
• 平均质量: 362.44812
• 单一同位素质量: 362.12013222
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)Cc2ccncc2)cn2c(ncc2)cc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1ccc2n(c1)ccn2)Cc1ccncc1
• InChI: InChI=1S/C20H18N4OS/c1-15-2-4-18(26-15)14-24(12-16-6-8-21-9-7-16)20(25)17-3-5-19-22-10-11-23(19)13-17/h2-11,13H,12,14H2,1H3
• InChIKey: CQURBMDYXTVQIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1123421
• LogD (pH = 7.4): 2.821704
• Log P: 2.8475578
• 摩尔折射率: 103.8227 cm^3
• 极化性: 38.501842 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: 1.77
• LOG S: -2.05
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5