N-[2-(diethylamino)ethyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridine-2-carboxamide

• ChemBase编号: 685008
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(c2cc(C(=O)NCCN(CC)CC)ncc2)Cc2c(CC1)cccc2
• Canonical SMILES: CCN(CCNC(=O)c1nccc(c1)N1CCc2c(C1)cccc2)CC
• InChI: InChI=1S/C21H28N4O/c1-3-24(4-2)14-12-23-21(26)20-15-19(9-11-22-20)25-13-10-17-7-5-6-8-18(17)16-25/h5-9,11,15H,3-4,10,12-14,16H2,1-2H3,(H,23,26)
• InChIKey: SKWJBFYQDOYYDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2(1H)-isoquinolinyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.564815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46071318
• LogD (pH = 7.4): 1.1715388
• Log P: 2.820406
• 摩尔折射率: 107.3713 cm^3
• 极化性: 40.293217 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.72
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7