2-({6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide

• ChemBase编号: 126043
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: N#Cc1c(SCC(=O)N)nc(N)c(C#N)c1c1ccc(cc1)OCC1CC1
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)OCC1CC1)C#N)SCC(=O)N
• InChI: InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24)
• InChIKey: ZTYHZMAZUWOXNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide
• IUPAC传统名: 2-({6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide
• 别名: BAY 60–6583; BAY 60–6583

登记号

• CAS号: 910487-58-0
• PubChem SID: 162220384
• PubChem CID: 11717831
• Chemspider ID: 9892551
• 维基百科标题: BAY_60–6583

理论计算性质

• Acid pKa: 13.648421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0858102
• LogD (pH = 7.4): 2.0858104
• Log P: 2.0858102
• 摩尔折射率: 105.0264 cm^3
• 极化性: 40.458458 Å^3
• 极化表面积: 138.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true