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

• ChemBase编号: 322608
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: c1(c(CNc2nc(c(cn2)C)CC)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: CCc1nc(NCc2cccnc2Oc2ccc(cc2F)F)ncc1C
• InChI: InChI=1S/C19H18F2N4O/c1-3-16-12(2)10-23-19(25-16)24-11-13-5-4-8-22-18(13)26-17-7-6-14(20)9-15(17)21/h4-10H,3,11H2,1-2H3,(H,23,24,25)
• InChIKey: QNLPZDGQYWHUEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.183768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.42132
• LogD (pH = 7.4): 4.4334197
• Log P: 4.433576
• 摩尔折射率: 96.5645 cm^3
• 极化性: 35.27649 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.18
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6