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

• ChemBase编号: 525895
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(nc2n(c1CNC1CC(OCC1)(C)C)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC1CCOC(C1)(C)C)cccc2C)N1CCOCC1
• InChI: InChI=1S/C21H30N4O3/c1-15-5-4-7-25-17(14-22-16-6-10-28-21(2,3)13-16)18(23-19(15)25)20(26)24-8-11-27-12-9-24/h4-5,7,16,22H,6,8-14H2,1-3H3
• InChIKey: IOLJLDXUAXHCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}oxan-4-amine
• IUPAC传统名: 2,2-dimethyl-N-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}oxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl){[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1344368
• LogD (pH = 7.4): -0.6203784
• Log P: 0.87500083
• 摩尔折射率: 109.2099 cm^3
• 极化性: 41.45315 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -3.18
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 4