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

• ChemBase编号: 575921
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: c1(c(CNc2c(C(C)C)cncn2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNc1ncncc1C(C)C
• InChI: InChI=1S/C19H18F2N4O/c1-12(2)15-10-22-11-25-18(15)24-9-13-4-3-7-23-19(13)26-17-6-5-14(20)8-16(17)21/h3-8,10-12H,9H2,1-2H3,(H,22,24,25)
• InChIKey: XMHTZYNCULDGDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.956882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.099
• LogD (pH = 7.4): 4.2466497
• Log P: 4.2489295
• 摩尔折射率: 96.8632 cm^3
• 极化性: 35.347355 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: 3.92
• LOG S: -5.15
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6