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

• ChemBase编号: 737206
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1Cc2c(CC1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCc3c(C1)cccc3)cccc2C)N1CCOCC1
• InChI: InChI=1S/C23H26N4O2/c1-17-5-4-9-27-20(16-25-10-8-18-6-2-3-7-19(18)15-25)21(24-22(17)27)23(28)26-11-13-29-14-12-26/h2-7,9H,8,10-16H2,1H3
• InChIKey: HTWAGXNNUDICQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6182755
• LogD (pH = 7.4): 2.1337154
• Log P: 2.3640726
• 摩尔折射率: 114.8943 cm^3
• 极化性: 42.89368 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.82
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3