{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}[(2-methylpyrimidin-5-yl)methyl]amine

• ChemBase编号: 586937
• 分子式: C18H16F2N4O
• 平均质量: 342.3426464
• 单一同位素质量: 342.12921759
• SMILES: c1(c(CNCc2cnc(nc2)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: Cc1ncc(cn1)CNCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H16F2N4O/c1-12-23-9-13(10-24-12)8-21-11-14-3-2-6-22-18(14)25-15-4-5-16(19)17(20)7-15/h2-7,9-10,21H,8,11H2,1H3
• InChIKey: PTNNKRVVCAMGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}[(2-methylpyrimidin-5-yl)methyl]amine
• IUPAC传统名: {[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}[(2-methylpyrimidin-5-yl)methyl]amine
• 别名: 1-[2-(3,4-difluorophenoxy)-3-pyridinyl]-N-[(2-methyl-5-pyrimidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7715788
• LogD (pH = 7.4): 2.470008
• Log P: 2.94663
• 摩尔折射率: 90.0375 cm^3
• 极化性: 33.88682 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 1.53
• LOG S: -4.31
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6