[2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 640157
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(nc2n(c1CNCCc1nc(cc(n1)C)C)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: Cc1cc(C)nc(n1)CCNCc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H28N6O2/c1-15-5-4-8-28-18(14-23-7-6-19-24-16(2)13-17(3)25-19)20(26-21(15)28)22(29)27-9-11-30-12-10-27/h4-5,8,13,23H,6-7,9-12,14H2,1-3H3
• InChIKey: PEHHXGUIFOSXSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-(4,6-dimethyl-2-pyrimidinyl)-N-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6937057
• LogD (pH = 7.4): 0.049151927
• Log P: 1.0422989
• 摩尔折射率: 116.3474 cm^3
• 极化性: 43.53656 Å^3
• 极化表面积: 84.65 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: 7
• 质子供体: 1
• Log P: 0.69
• LOG S: -4.08
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 6