N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 584623
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: C(=O)(c1c(N2CCOCC2)nccc1)N(Cc1sc(cc1)C)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cccnc1N1CCOCC1)Cc1ccc(s1)C)CO
• InChI: InChI=1S/C20H27N3O3S/c1-3-16(14-24)23(13-17-7-6-15(2)27-17)20(25)18-5-4-8-21-19(18)22-9-11-26-12-10-22/h4-8,16,24H,3,9-14H2,1-2H3
• InChIKey: UITMULQDMJAHST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-(morpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-(morpholin-4-yl)pyridine-3-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-[(5-methyl-2-thienyl)methyl]-2-morpholin-4-ylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.093708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9399557
• LogD (pH = 7.4): 3.0678546
• Log P: 3.0697775
• 摩尔折射率: 108.3834 cm^3
• 极化性: 40.59731 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.25
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7