N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 504151
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H20N4O/c1-14-6-9-23-13-16(21-18(23)12-14)19(24)20-8-11-22-10-7-15-4-2-3-5-17(15)22/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,20,24)
• InChIKey: NXTKPLKFZLFUBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.667049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6705818
• LogD (pH = 7.4): 2.6826358
• Log P: 2.6827908
• 摩尔折射率: 96.4079 cm^3
• 极化性: 35.183575 Å^3
• 极化表面积: 49.64 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: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.94
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4