6-[(3-aminopyrrolidin-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: 533108
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1CC(CC1)N)cc(s2)C
• Canonical SMILES: NC1CCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C18H22N6O2S/c1-11-7-24-10-14(22-18(24)27-11)6-20-16(25)15-3-2-13(21-17(15)26)9-23-5-4-12(19)8-23/h2-3,7,10,12H,4-6,8-9,19H2,1H3,(H,20,25)(H,21,26)
• InChIKey: UZZZFCDGFJNQJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-aminopyrrolidin-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-[(3-aminopyrrolidin-1-yl)methyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-[(3-aminopyrrolidin-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: 10.272557
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.024806
• LogD (pH = 7.4): -2.8271296
• Log P: -1.0169442
• 摩尔折射率: 117.0456 cm^3
• 极化性: 39.39991 Å^3
• 极化表面积: 104.76 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: 3
• Log P: -0.07
• LOG S: -3.27
• 极化表面积: 108.52 Å^2
• 可自由旋转的化学键: 5