3-{imidazo[1,2-a]pyridin-2-yl}-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]propanamide

• ChemBase编号: 495482
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n12c(nc(c1)CCC(=O)NCCN1c3c(CCC1)cccc3)cccc2
• Canonical SMILES: O=C(CCc1nc2n(c1)cccc2)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H24N4O/c26-21(11-10-18-16-25-13-4-3-9-20(25)23-18)22-12-15-24-14-5-7-17-6-1-2-8-19(17)24/h1-4,6,8-9,13,16H,5,7,10-12,14-15H2,(H,22,26)
• InChIKey: ZDKDXDIXIBBOOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]propanamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-3-imidazo[1,2-a]pyridin-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.822598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.740473
• LogD (pH = 7.4): 2.4987428
• Log P: 2.5267377
• 摩尔折射率: 104.5683 cm^3
• 极化性: 39.155457 Å^3
• 极化表面积: 49.64 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: 2
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.04
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6