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

• ChemBase编号: 715715
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: C(=O)(c1cc(ncc1)NC)NCCc1ncccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C14H16N4O/c1-15-13-10-11(5-8-17-13)14(19)18-9-6-12-4-2-3-7-16-12/h2-5,7-8,10H,6,9H2,1H3,(H,15,17)(H,18,19)
• InChIKey: HCWPGMPWSAOTDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.334259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5810601
• LogD (pH = 7.4): 0.72044265
• Log P: 0.72241074
• 摩尔折射率: 75.0164 cm^3
• 极化性: 27.62201 Å^3
• 极化表面积: 66.91 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: 0.82
• LOG S: -0.47
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5