N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 829108
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: C(=O)(NCC(c1sccc1)OC)c1cc(ncc1)NC
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C14H17N3O2S/c1-15-13-8-10(5-6-16-13)14(18)17-9-11(19-2)12-4-3-7-20-12/h3-8,11H,9H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: LHMBIHHPOUDPHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.298454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4508274
• LogD (pH = 7.4): 1.5459028
• Log P: 1.5472715
• 摩尔折射率: 80.5997 cm^3
• 极化性: 29.737236 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -2.97
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6