6-(1-benzothiophen-2-yl)-N-[2-(diethylamino)ethyl]-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 382022
• 分子式: C25H32N4O2S
• 平均质量: 452.61218
• 单一同位素质量: 452.22459728
• SMILES: c1(c(C(=O)N(CCN(CC)CC)C)ccc(n1)c1sc2c(c1)cccc2)N1CCOCC1
• Canonical SMILES: CCN(CCN(C(=O)c1ccc(nc1N1CCOCC1)c1cc2c(s1)cccc2)C)CC
• InChI: InChI=1S/C25H32N4O2S/c1-4-28(5-2)13-12-27(3)25(30)20-10-11-21(26-24(20)29-14-16-31-17-15-29)23-18-19-8-6-7-9-22(19)32-23/h6-11,18H,4-5,12-17H2,1-3H3
• InChIKey: PLSNANOXULGXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-benzothiophen-2-yl)-N-[2-(diethylamino)ethyl]-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-(1-benzothiophen-2-yl)-N-[2-(diethylamino)ethyl]-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide
• 别名: 6-(1-benzothien-2-yl)-N-[2-(diethylamino)ethyl]-N-methyl-2-(4-morpholinyl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9648521
• LogD (pH = 7.4): 2.5554142
• Log P: 4.175634
• 摩尔折射率: 131.9942 cm^3
• 极化性: 52.303616 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.36
• LOG S: -4.65
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5