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

• ChemBase编号: 756950
• 分子式: C24H29N5O2S
• 平均质量: 451.58436
• 单一同位素质量: 451.20419619
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1nc(sc1)C)C)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)CCCN2C)Cc1csc(n1)C
• InChI: InChI=1S/C24H29N5O2S/c1-16-26-20(15-32-16)14-28(2)13-19-7-8-21(24(31)27-19)23(30)25-12-17-6-9-22-18(11-17)5-4-10-29(22)3/h6-9,11,15H,4-5,10,12-14H2,1-3H3,(H,25,30)(H,27,31)
• InChIKey: ARBLKNZUAYANGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1669
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2446114
• LogD (pH = 7.4): 1.7776852
• Log P: 1.7895244
• 摩尔折射率: 130.6194 cm^3
• 极化性: 48.304886 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: 1.58
• LOG S: -5.46
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7