6-(dimethylamino)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]pyridine-3-carboxamide

• ChemBase编号: 772413
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(c1cnc(N(C)C)cc1)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)c1ccc(nc1)N(C)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O/c1-15(13-24-11-10-16-6-4-5-7-18(16)14-24)22-20(25)17-8-9-19(21-12-17)23(2)3/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: DKYBFOFLUXSQOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-6-(dimethylamino)pyridine-3-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-6-(dimethylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.712366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36717808
• LogD (pH = 7.4): 2.16574
• Log P: 2.7319722
• 摩尔折射率: 102.9784 cm^3
• 极化性: 38.448524 Å^3
• 极化表面积: 48.47 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: 3.01
• LOG S: -4.24
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5