3-[({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 683677
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c12n(c(cn1)CNCCC(=O)NCc1sccc1)cccc2C
• Canonical SMILES: O=C(NCc1cccs1)CCNCc1cnc2n1cccc2C
• InChI: InChI=1S/C17H20N4OS/c1-13-4-2-8-21-14(11-20-17(13)21)10-18-7-6-16(22)19-12-15-5-3-9-23-15/h2-5,8-9,11,18H,6-7,10,12H2,1H3,(H,19,22)
• InChIKey: HMKOBJAAXZLEFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-[({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-{[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]amino}-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.1856365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5139683
• LogD (pH = 7.4): 0.48444164
• Log P: 1.5204047
• 摩尔折射率: 93.1085 cm^3
• 极化性: 35.234653 Å^3
• 极化表面积: 58.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.3
• 极化表面积: 58.43 Å^2
• 可自由旋转的化学键: 7