N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 533945
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c12n(c(cn1)CNC(=O)c1sc(cc1)C1NCCC1)cccc2C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C18H20N4OS/c1-12-4-3-9-22-13(10-20-17(12)22)11-21-18(23)16-7-6-15(24-16)14-5-2-8-19-14/h3-4,6-7,9-10,14,19H,2,5,8,11H2,1H3,(H,21,23)
• InChIKey: QPWZBZNFWMXLBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.952983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8656961
• LogD (pH = 7.4): -0.007930528
• Log P: 2.0609956
• 摩尔折射率: 96.576 cm^3
• 极化性: 36.151024 Å^3
• 极化表面积: 58.43 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: 2
• Log P: 1.94
• LOG S: -3.34
• 极化表面积: 58.43 Å^2
• 可自由旋转的化学键: 4