N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 829315
• 分子式: C19H16F2N4O2
• 平均质量: 370.3527464
• 单一同位素质量: 370.12413221
• SMILES: c1(c(CNC(=O)c2cc(ncc2)NC)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CNc1nccc(c1)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H16F2N4O2/c1-22-17-9-12(6-8-23-17)18(26)25-11-13-3-2-7-24-19(13)27-14-4-5-15(20)16(21)10-14/h2-10H,11H2,1H3,(H,22,23)(H,25,26)
• InChIKey: BNYFGQICCYGLBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(methylamino)pyridine-4-carboxamide
• 别名: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.170006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6883903
• LogD (pH = 7.4): 2.7827182
• Log P: 2.7840748
• 摩尔折射率: 97.8263 cm^3
• 极化性: 35.518322 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 3.42
• LOG S: -5.64
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5