4-{8-methyl-3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}morpholine

• ChemBase编号: 657065
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCN(CC1)C)C(=O)N1CCOCC1
• Canonical SMILES: CN1CCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H27N5O2/c1-15-4-3-5-24-16(14-22-8-6-21(2)7-9-22)17(20-18(15)24)19(25)23-10-12-26-13-11-23/h3-5H,6-14H2,1-2H3
• InChIKey: DUARPPYIFFBULI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{8-methyl-3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}morpholine
• IUPAC传统名: 4-{8-methyl-3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}morpholine
• 别名: 8-methyl-3-[(4-methylpiperazin-1-yl)methyl]-2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9310051
• LogD (pH = 7.4): -0.17810293
• Log P: 0.44683057
• 摩尔折射率: 103.0222 cm^3
• 极化性: 38.597984 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.4
• LOG S: -1.92
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 3