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

• ChemBase编号: 764842
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: c1(c(n2c(n1)cccc2)CNC(Cn1cncc1)C(C)(C)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC(C(C)(C)C)Cn1cncc1)cccc2)N1CCOCC1
• InChI: InChI=1S/C22H30N6O2/c1-22(2,3)18(15-26-9-7-23-16-26)24-14-17-20(21(29)27-10-12-30-13-11-27)25-19-6-4-5-8-28(17)19/h4-9,16,18,24H,10-15H2,1-3H3
• InChIKey: YKZXCYJMGTXCRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8766243
• LogD (pH = 7.4): 0.11277414
• Log P: 1.2922397
• 摩尔折射率: 116.3892 cm^3
• 极化性: 44.20751 Å^3
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.36
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 7