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

• ChemBase编号: 380798
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nc2n(c1CNCCCn1c(ncc1)C)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCn1ccnc1C)cccc2)N1CCOCC1
• InChI: InChI=1S/C20H26N6O2/c1-16-22-7-10-24(16)8-4-6-21-15-17-19(20(27)25-11-13-28-14-12-25)23-18-5-2-3-9-26(17)18/h2-3,5,7,9-10,21H,4,6,8,11-15H2,1H3
• InChIKey: NBLVBJZNUILOFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.163724
• LogD (pH = 7.4): -1.8121403
• Log P: -0.20680694
• 摩尔折射率: 107.8828 cm^3
• 极化性: 40.45542 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: 0.06
• LOG S: -3.21
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 7