N2-(2,3-dihydro-1-benzofuran-3-yl)-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 520930
• 分子式: C14H15FN4O
• 平均质量: 274.2935032
• 单一同位素质量: 274.12298934
• SMILES: n1c(c(cnc1NC1c2c(OC1)cccc2)F)N(C)C
• Canonical SMILES: CN(c1nc(ncc1F)NC1COc2c1cccc2)C
• InChI: InChI=1S/C14H15FN4O/c1-19(2)13-10(15)7-16-14(18-13)17-11-8-20-12-6-4-3-5-9(11)12/h3-7,11H,8H2,1-2H3,(H,16,17,18)
• InChIKey: OJNBGSTYWVEVDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(2,3-dihydro-1-benzofuran-3-yl)-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-(2,3-dihydro-1-benzofuran-3-yl)-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-(2,3-dihydro-1-benzofuran-3-yl)-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.597233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3392107
• LogD (pH = 7.4): 2.4990363
• Log P: 2.5015469
• 摩尔折射率: 76.5976 cm^3
• 极化性: 27.41684 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.0
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3