methyl 2-({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)-4-(methylsulfanyl)butanoate

• ChemBase编号: 368817
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: c1(c(n2c(n1)c(ccc2)C)CNC(C(=O)OC)CCSC)C(=O)N1CCCCC1
• Canonical SMILES: COC(=O)C(CCSC)NCc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H30N4O3S/c1-15-8-7-12-25-17(14-22-16(9-13-29-3)21(27)28-2)18(23-19(15)25)20(26)24-10-5-4-6-11-24/h7-8,12,16,22H,4-6,9-11,13-14H2,1-3H3
• InChIKey: IMOZPYRRFGKEPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)-4-(methylsulfanyl)butanoate
• 别名: methyl N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methioninate

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9864599
• LogD (pH = 7.4): 2.1274743
• Log P: 2.1295996
• 摩尔折射率: 117.1812 cm^3
• 极化性: 44.62426 Å^3
• 极化表面积: 75.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.25
• 极化表面积: 75.94 Å^2