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

• ChemBase编号: 577419
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nc2n(c1CNCC1N(Cc3c(C1)cccc3)C)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: CN1Cc2ccccc2CC1CNCc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H31N5O2/c1-18-6-5-9-30-22(23(27-24(18)30)25(31)29-10-12-32-13-11-29)16-26-15-21-14-19-7-3-4-8-20(19)17-28(21)2/h3-9,21,26H,10-17H2,1-2H3
• InChIKey: ZNCIXJLGEVAWIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: {[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amine
• 别名: 1-[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2847017
• LogD (pH = 7.4): 0.7875416
• Log P: 2.0594363
• 摩尔折射率: 127.2889 cm^3
• 极化性: 48.103973 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.02
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5