5,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 491195
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1ccccn1
• InChI: InChI=1S/C20H21N3O2S/c1-13-10-18(19(24)22-15(13)3)20(25)23(11-16-6-4-5-9-21-16)12-17-8-7-14(2)26-17/h4-10H,11-12H2,1-3H3,(H,22,24)
• InChIKey: QXUQVLUHHPLEAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-N-[(5-methyl-2-thienyl)methyl]-2-oxo-N-(2-pyridinylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.00241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.543776
• LogD (pH = 7.4): 2.561113
• Log P: 2.5614364
• 摩尔折射率: 104.3286 cm^3
• 极化性: 39.057842 Å^3
• 极化表面积: 62.3 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: 1.66
• LOG S: -2.0
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5