6-({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}amino)pyrazine-2-carboxamide

• ChemBase编号: 856428
• 分子式: C17H13F2N5O2
• 平均质量: 357.3142264
• 单一同位素质量: 357.10373112
• SMILES: c1(nc(NCc2c(Oc3cc(c(cc3)F)F)nccc2)cnc1)C(=O)N
• Canonical SMILES: NC(=O)c1cncc(n1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H13F2N5O2/c18-12-4-3-11(6-13(12)19)26-17-10(2-1-5-22-17)7-23-15-9-21-8-14(24-15)16(20)25/h1-6,8-9H,7H2,(H2,20,25)(H,23,24)
• InChIKey: OCDNMHJMAOTVQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}amino)pyrazine-2-carboxamide
• IUPAC传统名: 6-({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}amino)pyrazine-2-carboxamide
• 别名: 6-({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}amino)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.206892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7285113
• LogD (pH = 7.4): 1.7285763
• Log P: 1.7285765
• 摩尔折射率: 90.4007 cm^3
• 极化性: 32.863636 Å^3
• 极化表面积: 103.02 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: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.46
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 6