5-fluoro-N4,N4-dimethyl-N2-[(3-methyl-1-benzofuran-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 664998
• 分子式: C16H17FN4O
• 平均质量: 300.3307832
• 单一同位素质量: 300.1386394
• SMILES: n1c(c(cnc1NCc1c(c2c(o1)cccc2)C)F)N(C)C
• Canonical SMILES: CN(c1nc(ncc1F)NCc1oc2c(c1C)cccc2)C
• InChI: InChI=1S/C16H17FN4O/c1-10-11-6-4-5-7-13(11)22-14(10)9-19-16-18-8-12(17)15(20-16)21(2)3/h4-8H,9H2,1-3H3,(H,18,19,20)
• InChIKey: UQTCVKNKNNAWDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-[(3-methyl-1-benzofuran-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-[(3-methyl-1-benzofuran-2-yl)methyl]pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[(3-methyl-1-benzofuran-2-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.165312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1905293
• LogD (pH = 7.4): 3.360809
• Log P: 3.363522
• 摩尔折射率: 86.193 cm^3
• 极化性: 31.727043 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.21
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 4