{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 824939
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: c1(c(CNC(Cc2nccnc2)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CC(Cc1cnccn1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H18F2N4O/c1-13(9-15-12-22-7-8-23-15)25-11-14-3-2-6-24-19(14)26-16-4-5-17(20)18(21)10-16/h2-8,10,12-13,25H,9,11H2,1H3
• InChIKey: RTEGLUIPAKWQNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22445033
• LogD (pH = 7.4): 1.3595701
• Log P: 2.7182586
• 摩尔折射率: 93.031 cm^3
• 极化性: 35.718235 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.48
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 7