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

• ChemBase编号: 547525
• 分子式: C18H14F2N4O2
• 平均质量: 356.3261664
• 单一同位素质量: 356.10848215
• SMILES: c1(c(CNC(=O)c2cc(ncc2)N)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1ccnc(c1)N
• InChI: InChI=1S/C18H14F2N4O2/c19-13-3-4-15(14(20)9-13)26-18-12(2-1-6-23-18)10-24-17(25)11-5-7-22-16(21)8-11/h1-9H,10H2,(H2,21,22)(H,24,25)
• InChIKey: IWJPARNLVDZSSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3523438
• LogD (pH = 7.4): 2.4804444
• Log P: 2.4823706
• 摩尔折射率: 92.3329 cm^3
• 极化性: 33.69514 Å^3
• 极化表面积: 90.13 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: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.86
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 5