6-cyano-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 719132
• 分子式: C14H13N3OS
• 平均质量: 271.33752
• 单一同位素质量: 271.07793305
• SMILES: C(=O)(N(Cc1c(ccs1)C)C)c1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C14H13N3OS/c1-10-5-6-19-13(10)9-17(2)14(18)11-3-4-12(7-15)16-8-11/h3-6,8H,9H2,1-2H3
• InChIKey: CUOPABINCBSJTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-cyano-N-methyl-N-[(3-methyl-2-thienyl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4462879
• LogD (pH = 7.4): 2.446288
• Log P: 2.446288
• 摩尔折射率: 74.6662 cm^3
• 极化性: 27.803045 Å^3
• 极化表面积: 56.99 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: 0
• Log P: 1.18
• LOG S: -2.45
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 3