6-{[2-(2-hydroxyethyl)pyrrolidin-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: 675944
• 分子式: C20H25N5O3S
• 平均质量: 415.5092
• 单一同位素质量: 415.16781069
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1C(CCO)CCC1)cc(s2)C
• Canonical SMILES: OCCC1CCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C20H25N5O3S/c1-13-10-25-12-15(23-20(25)29-13)9-21-18(27)17-5-4-14(22-19(17)28)11-24-7-2-3-16(24)6-8-26/h4-5,10,12,16,26H,2-3,6-9,11H2,1H3,(H,21,27)(H,22,28)
• InChIKey: PRJANKYCWPUNHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(2-hydroxyethyl)pyrrolidin-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-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[2-(2-hydroxyethyl)pyrrolidin-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: 10.177714
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6973686
• LogD (pH = 7.4): -0.90198255
• Log P: -0.10727803
• 摩尔折射率: 124.8981 cm^3
• 极化性: 42.190403 Å^3
• 极化表面积: 98.97 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: 5
• 质子供体: 3
• Log P: 0.42
• LOG S: -2.59
• 极化表面积: 102.73 Å^2
• 可自由旋转的化学键: 7