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

• ChemBase编号: 443962
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1C(CCC1)C)cc(s2)C
• Canonical SMILES: CC1CCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C19H23N5O2S/c1-12-4-3-7-23(12)10-14-5-6-16(18(26)21-14)17(25)20-8-15-11-24-9-13(2)27-19(24)22-15/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: VQRPBJYVJZZFPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.182852
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8366396
• LogD (pH = 7.4): -0.050215557
• Log P: 0.8520296
• 摩尔折射率: 118.489 cm^3
• 极化性: 39.704613 Å^3
• 极化表面积: 78.74 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: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.38
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5