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

• ChemBase编号: 528452
• 分子式: C20H26N6O2S
• 平均质量: 414.52444
• 单一同位素质量: 414.1837951
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN(C1CN(CC1)C)C)cc(s2)C
• Canonical SMILES: CN1CCC(C1)N(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C)C
• InChI: InChI=1S/C20H26N6O2S/c1-13-9-26-11-15(23-20(26)29-13)8-21-18(27)17-5-4-14(22-19(17)28)10-25(3)16-6-7-24(2)12-16/h4-5,9,11,16H,6-8,10,12H2,1-3H3,(H,21,27)(H,22,28)
• InChIKey: FVAXPAVAPHJUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[methyl(1-methylpyrrolidin-3-yl)amino]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[methyl(1-methylpyrrolidin-3-yl)amino]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6-{[methyl(1-methylpyrrolidin-3-yl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.219347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2378738
• LogD (pH = 7.4): -1.7017064
• Log P: -0.13809125
• 摩尔折射率: 127.1149 cm^3
• 极化性: 43.06902 Å^3
• 极化表面积: 81.98 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: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.53
• 极化表面积: 85.74 Å^2
• 可自由旋转的化学键: 6