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

• ChemBase编号: 722375
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(n2c(n1)cccc2)CN(CCC1OCCCC1)C)C(=O)N1CCOCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N1CCOCC1)CCC1CCCCO1
• InChI: InChI=1S/C21H30N4O3/c1-23(10-8-17-6-3-5-13-28-17)16-18-20(21(26)24-11-14-27-15-12-24)22-19-7-2-4-9-25(18)19/h2,4,7,9,17H,3,5-6,8,10-16H2,1H3
• InChIKey: MTENSQVYFSNOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})[2-(oxan-2-yl)ethyl]amine
• IUPAC传统名: methyl({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})[2-(oxan-2-yl)ethyl]amine
• 别名: N-methyl-N-{[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-(tetrahydro-2H-pyran-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5643775
• LogD (pH = 7.4): 0.20856416
• Log P: 1.009407
• 摩尔折射率: 109.652 cm^3
• 极化性: 41.52932 Å^3
• 极化表面积: 59.31 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: 0
• Log P: 1.35
• LOG S: -1.59
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6