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

• ChemBase编号: 631772
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)NCCN2c3c(CCC2)cccc3)cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H24N4O/c1-22(2)18-10-9-16(14-21-18)19(24)20-11-13-23-12-5-7-15-6-3-4-8-17(15)23/h3-4,6,8-10,14H,5,7,11-13H2,1-2H3,(H,20,24)
• InChIKey: IPLMXMCNHFUMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-6-(dimethylamino)pyridine-3-carboxamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-6-(dimethylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.610227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7767806
• LogD (pH = 7.4): 2.924517
• Log P: 2.926613
• 摩尔折射率: 99.0465 cm^3
• 极化性: 36.219975 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: 2
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.53
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5