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

• ChemBase编号: 496683
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: N1(c2c(CNC(=O)Cc3cnccc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(Cc1cccnc1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H22N4O/c27-21(13-17-5-3-10-23-14-17)25-15-19-8-4-11-24-22(19)26-12-9-18-6-1-2-7-20(18)16-26/h1-8,10-11,14H,9,12-13,15-16H2,(H,25,27)
• InChIKey: BXJYDBSMZHDNGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.040467
• LogD (pH = 7.4): 2.760831
• Log P: 2.7837188
• 摩尔折射率: 107.0476 cm^3
• 极化性: 40.30572 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.0
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5