N-{3-[6-amino-5-cyano-4-(3-methylthiophen-2-yl)pyridin-2-yl]phenyl}acetamide

• ChemBase编号: 643380
• 分子式: C19H16N4OS
• 平均质量: 348.42154
• 单一同位素质量: 348.10448215
• SMILES: c1(c(c(nc(c1)c1cc(NC(=O)C)ccc1)N)C#N)c1c(ccs1)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1sccc1C)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C19H16N4OS/c1-11-6-7-25-18(11)15-9-17(23-19(21)16(15)10-20)13-4-3-5-14(8-13)22-12(2)24/h3-9H,1-2H3,(H2,21,23)(H,22,24)
• InChIKey: MCBQGYZYAKNQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[6-amino-5-cyano-4-(3-methylthiophen-2-yl)pyridin-2-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[6-amino-5-cyano-4-(3-methylthiophen-2-yl)pyridin-2-yl]phenyl}acetamide
• 别名: N-{3-[6-amino-5-cyano-4-(3-methyl-2-thienyl)pyridin-2-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.12575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5855439
• LogD (pH = 7.4): 3.585779
• Log P: 3.585782
• 摩尔折射率: 101.3311 cm^3
• 极化性: 39.619446 Å^3
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.78
• LOG S: -5.23
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 3