N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 819431
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c12n(c(CC(=O)N(CC3N(Cc4c(C3)cccc4)C)C)cn1)cccc2C
• Canonical SMILES: CN(C(=O)Cc1cnc2n1cccc2C)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C22H26N4O/c1-16-7-6-10-26-19(13-23-22(16)26)12-21(27)25(3)15-20-11-17-8-4-5-9-18(17)14-24(20)2/h4-10,13,20H,11-12,14-15H2,1-3H3
• InChIKey: QPVFOPRFLOUYAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.788456
• LogD (pH = 7.4): 1.6435509
• Log P: 2.3139029
• 摩尔折射率: 109.3898 cm^3
• 极化性: 41.384182 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.94
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4