{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[1-(thiophen-2-yl)propan-2-yl]amine

• ChemBase编号: 571166
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(nc2n(c1CNC(Cc1sccc1)C)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cc1cccs1)NCc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H26N4O2S/c1-15-5-3-7-25-18(14-22-16(2)13-17-6-4-12-28-17)19(23-20(15)25)21(26)24-8-10-27-11-9-24/h3-7,12,16,22H,8-11,13-14H2,1-2H3
• InChIKey: GYWSIDWFVKXFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[1-(thiophen-2-yl)propan-2-yl]amine
• IUPAC传统名: {[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[1-(thiophen-2-yl)propan-2-yl]amine
• 别名: N-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-(2-thienyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43966055
• LogD (pH = 7.4): 1.0875523
• Log P: 2.5592537
• 摩尔折射率: 112.4641 cm^3
• 极化性: 42.286293 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.29
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6