N-methyl-2-[methyl({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amino]acetamide

• ChemBase编号: 611106
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CC(=O)NC)C)C(=O)N1CCOCC1
• Canonical SMILES: CNC(=O)CN(Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C18H25N5O3/c1-13-5-4-6-23-14(11-21(3)12-15(24)19-2)16(20-17(13)23)18(25)22-7-9-26-10-8-22/h4-6H,7-12H2,1-3H3,(H,19,24)
• InChIKey: DHTLAIHSNNBANE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amino]acetamide
• IUPAC传统名: N-methyl-2-[methyl({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amino]acetamide
• 别名: N~1~,N~2~-dimethyl-N~2~-{[8-methyl-2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 15.319943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2705375
• LogD (pH = 7.4): -0.5311707
• Log P: -0.50557226
• 摩尔折射率: 99.7756 cm^3
• 极化性: 37.199432 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.13
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5