N2-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-N4-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase编号: 423019
• 分子式: C19H19F2N5O
• 平均质量: 371.3838664
• 单一同位素质量: 371.15576669
• SMILES: n1c(nccc1NC(C)C)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: CC(Nc1ccnc(n1)NCc1cccnc1Oc1ccc(cc1F)F)C
• InChI: InChI=1S/C19H19F2N5O/c1-12(2)25-17-7-9-23-19(26-17)24-11-13-4-3-8-22-18(13)27-16-6-5-14(20)10-15(16)21/h3-10,12H,11H2,1-2H3,(H2,23,24,25,26)
• InChIKey: MDASKWFSMKWPMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-N4-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N2-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-N4-isopropylpyrimidine-2,4-diamine
• 别名: N~2~-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-N~4~-isopropylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.654524
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6616676
• LogD (pH = 7.4): 3.7378356
• Log P: 3.9288676
• 摩尔折射率: 101.9796 cm^3
• 极化性: 36.58003 Å^3
• 极化表面积: 71.96 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: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.26
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 7