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

• ChemBase编号: 614401
• 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)CN1CCN(CCC1)C)cc(s2)C
• Canonical SMILES: CN1CCCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1nc2n(c1)cc(s2)C
• InChI: InChI=1S/C20H26N6O2S/c1-14-11-26-13-16(23-20(26)29-14)10-21-18(27)17-5-4-15(22-19(17)28)12-25-7-3-6-24(2)8-9-25/h4-5,11,13H,3,6-10,12H2,1-2H3,(H,21,27)(H,22,28)
• InChIKey: FLERYUOQMYXQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-methyl-1,4-diazepan-1-yl)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-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.2074795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2435875
• LogD (pH = 7.4): -1.6556088
• Log P: -0.1831974
• 摩尔折射率: 127.4447 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.71
• 极化表面积: 85.74 Å^2
• 可自由旋转的化学键: 5