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

• ChemBase编号: 522314
• 分子式: C15H16FN5O
• 平均质量: 301.3188432
• 单一同位素质量: 301.13388838
• SMILES: n1c(c(cnc1NCc1nc2c(o1)cccc2C)F)N(C)C
• Canonical SMILES: CN(c1nc(NCc2oc3c(n2)c(C)ccc3)ncc1F)C
• InChI: InChI=1S/C15H16FN5O/c1-9-5-4-6-11-13(9)19-12(22-11)8-18-15-17-7-10(16)14(20-15)21(2)3/h4-7H,8H2,1-3H3,(H,17,18,20)
• InChIKey: JYTQBOGFYHKVSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.52
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.5362384
• LogD (pH = 7.4): 2.701567
• Log P: 2.7041836
• 摩尔折射率: 83.4665 cm^3
• 极化性: 30.867939 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.565961
• 质子受体: 5