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

• ChemBase编号: 362031
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(nc2n(c1CNC(Cc1cnccc1)C)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cc1cccnc1)NCc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H27N5O2/c1-16-5-4-8-27-19(15-24-17(2)13-18-6-3-7-23-14-18)20(25-21(16)27)22(28)26-9-11-29-12-10-26/h3-8,14,17,24H,9-13,15H2,1-2H3
• InChIKey: VTGMIMWMEQBCEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5315865
• LogD (pH = 7.4): 0.04764605
• Log P: 1.4287
• 摩尔折射率: 113.3069 cm^3
• 极化性: 42.730347 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 0.96
• LOG S: -2.63
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6