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

• ChemBase编号: 643163
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: N1(c2c(CNC(=O)CCc3ccncc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1cccnc1N1CCc2c(C1)cccc2)CCc1ccncc1
• InChI: InChI=1S/C23H24N4O/c28-22(8-7-18-9-13-24-14-10-18)26-16-20-6-3-12-25-23(20)27-15-11-19-4-1-2-5-21(19)17-27/h1-6,9-10,12-14H,7-8,11,15-17H2,(H,26,28)
• InChIKey: VQLDDYCIDQRWTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.31483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4495115
• LogD (pH = 7.4): 3.2048059
• Log P: 3.2282875
• 摩尔折射率: 111.6486 cm^3
• 极化性: 42.15071 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.34
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6