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

• ChemBase编号: 672137
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(nc2n(c1CNCCc1ncsc1)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1ncsc1)cccc2C)N1CCOCC1
• InChI: InChI=1S/C19H23N5O2S/c1-14-3-2-6-24-16(11-20-5-4-15-12-27-13-21-15)17(22-18(14)24)19(25)23-7-9-26-10-8-23/h2-3,6,12-13,20H,4-5,7-11H2,1H3
• InChIKey: VAUQPUBJYQSRJE-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}[2-(1,3-thiazol-4-yl)ethyl]amine
• IUPAC传统名: {[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[2-(1,3-thiazol-4-yl)ethyl]amine
• 别名: N-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-(1,3-thiazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8294781
• LogD (pH = 7.4): -0.13272817
• Log P: 0.9184136
• 摩尔折射率: 105.6756 cm^3
• 极化性: 39.591557 Å^3
• 极化表面积: 71.76 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: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -3.16
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6