6-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 464583
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n12c(ncc1CNc1ncc(C(=O)NCCC3N(C)CCCC3)cc1)cccc2
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)NCc1cnc2n1cccc2
• InChI: InChI=1S/C22H28N6O/c1-27-12-4-2-6-18(27)10-11-23-22(29)17-8-9-20(24-14-17)25-15-19-16-26-21-7-3-5-13-28(19)21/h3,5,7-9,13-14,16,18H,2,4,6,10-12,15H2,1H3,(H,23,29)(H,24,25)
• InChIKey: BDLNJYKODYDNAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-[(imidazo[1,2-a]pyridin-3-ylmethyl)amino]-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.66
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.7153535
• LogD (pH = 7.4): -0.5066155
• Log P: 1.3166407
• 摩尔折射率: 117.4487 cm^3
• 极化性: 43.32233 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.630892
• 质子受体: 5