5-[1-(6-hydroxypyridine-3-carbonyl)pyrrolidin-2-yl]-N-(pyridin-3-yl)thiophene-2-carboxamide

• ChemBase编号: 605871
• 分子式: C20H18N4O3S
• 平均质量: 394.44692
• 单一同位素质量: 394.10996146
• SMILES: N1(C(=O)c2cnc(cc2)O)C(c2sc(C(=O)Nc3cnccc3)cc2)CCC1
• Canonical SMILES: Oc1ccc(cn1)C(=O)N1CCCC1c1ccc(s1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C20H18N4O3S/c25-18-8-5-13(11-22-18)20(27)24-10-2-4-15(24)16-6-7-17(28-16)19(26)23-14-3-1-9-21-12-14/h1,3,5-9,11-12,15H,2,4,10H2,(H,22,25)(H,23,26)
• InChIKey: VDKQAHQVLNTHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(6-hydroxypyridine-3-carbonyl)pyrrolidin-2-yl]-N-(pyridin-3-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(6-hydroxypyridine-3-carbonyl)pyrrolidin-2-yl]-N-(pyridin-3-yl)thiophene-2-carboxamide
• 别名: 5-{1-[(6-hydroxy-3-pyridinyl)carbonyl]-2-pyrrolidinyl}-N-3-pyridinyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.256466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4265957
• LogD (pH = 7.4): 2.4530692
• Log P: 2.4540288
• 摩尔折射率: 106.9417 cm^3
• 极化性: 39.537178 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -4.01
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4