5-[1-(2-methylpyridine-3-carbonyl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)thiophene-2-carboxamide

• ChemBase编号: 633955
• 分子式: C19H18N4O2S2
• 平均质量: 398.50182
• 单一同位素质量: 398.08711784
• SMILES: C(=O)(N1C(c2sc(C(=O)Nc3nccs3)cc2)CCC1)c1c(nccc1)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1cccnc1C)Nc1nccs1
• InChI: InChI=1S/C19H18N4O2S2/c1-12-13(4-2-8-20-12)18(25)23-10-3-5-14(23)15-6-7-16(27-15)17(24)22-19-21-9-11-26-19/h2,4,6-9,11,14H,3,5,10H2,1H3,(H,21,22,24)
• InChIKey: CMTKEUBHJQRFLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methylpyridine-3-carbonyl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2-methylpyridine-3-carbonyl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)thiophene-2-carboxamide
• 别名: 5-{1-[(2-methyl-3-pyridinyl)carbonyl]-2-pyrrolidinyl}-N-1,3-thiazol-2-yl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.314534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8109546
• LogD (pH = 7.4): 2.8541315
• Log P: 2.855222
• 摩尔折射率: 106.0774 cm^3
• 极化性: 39.39969 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.05
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4