N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(thiomorpholin-4-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide

• ChemBase编号: 464447
• 分子式: C22H21N5OS2
• 平均质量: 435.56504
• 单一同位素质量: 435.11875232
• SMILES: c1(c(C(=O)NCc2nc3c([nH]2)cccc3)ccc(n1)c1cscc1)N1CCSCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCSCC1)c1cscc1)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21N5OS2/c28-22(23-13-20-24-18-3-1-2-4-19(18)25-20)16-5-6-17(15-7-10-30-14-15)26-21(16)27-8-11-29-12-9-27/h1-7,10,14H,8-9,11-13H2,(H,23,28)(H,24,25)
• InChIKey: KLYWRLVTPVVFCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(thiomorpholin-4-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(thiomorpholin-4-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-6-(3-thienyl)-2-(4-thiomorpholinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 11.4742365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6392908
• LogD (pH = 7.4): 3.7887406
• Log P: 3.7909653
• 摩尔折射率: 122.6985 cm^3
• 极化性: 48.467163 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 5.03
• LOG S: -7.22
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5