[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 443656
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: c1(nc2n(c1CNC(Cn1nc(cc1C)C)C)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H30N6O2/c1-15-6-5-7-27-19(13-23-17(3)14-28-18(4)12-16(2)25-28)20(24-21(15)27)22(29)26-8-10-30-11-9-26/h5-7,12,17,23H,8-11,13-14H2,1-4H3
• InChIKey: XFGTYKQNYGZZDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.338721
• LogD (pH = 7.4): 0.3974885
• Log P: 1.1937505
• 摩尔折射率: 128.8298 cm^3
• 极化性: 43.968422 Å^3
• 极化表面积: 76.69 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: 1.24
• LOG S: -2.96
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 6