2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 481809
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCCC1)C(=O)NCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCCC1)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2S/c26-20(17-9-8-16(23-21(17)27)13-25-10-4-5-11-25)22-12-19-24-18(14-28-19)15-6-2-1-3-7-15/h1-3,6-9,14H,4-5,10-13H2,(H,22,26)(H,23,27)
• InChIKey: MWKALCVKNDYPCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6-(1-pyrrolidinylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.17613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7752605
• LogD (pH = 7.4): 0.9950531
• Log P: 1.7800533
• 摩尔折射率: 111.3813 cm^3
• 极化性: 43.150127 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -4.68
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6