6-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 602231
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1ncsc1)C)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)CCCN2C)Cc1cscn1
• InChI: InChI=1S/C23H27N5O2S/c1-27(13-19-14-31-15-25-19)12-18-6-7-20(23(30)26-18)22(29)24-11-16-5-8-21-17(10-16)4-3-9-28(21)2/h5-8,10,14-15H,3-4,9,11-13H2,1-2H3,(H,24,29)(H,26,30)
• InChIKey: WUPDIFJDSVFKEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-6-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.166886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2225866
• LogD (pH = 7.4): 1.6577648
• Log P: 1.6664597
• 摩尔折射率: 126.1787 cm^3
• 极化性: 46.54686 Å^3
• 极化表面积: 77.57 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: 2
• Log P: 1.08
• LOG S: -4.77
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7