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

• ChemBase编号: 498457
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1n(ccn1)CC)C)C(=O)N1CCOCC1
• Canonical SMILES: CCn1ccnc1CN(Cc1c(nc2n1cccc2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H26N6O2/c1-3-24-9-7-21-18(24)15-23(2)14-16-19(20(27)25-10-12-28-13-11-25)22-17-6-4-5-8-26(16)17/h4-9H,3,10-15H2,1-2H3
• InChIKey: TWBILMLPHNNBON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.37485883
• LogD (pH = 7.4): 0.3198617
• Log P: 0.34594318
• 摩尔折射率: 108.4706 cm^3
• 极化性: 40.52892 Å^3
• 极化表面积: 67.9 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: 0
• Log P: 0.16
• LOG S: -0.53
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 5