N2-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 409689
• 分子式: C15H18FN7
• 平均质量: 315.3487232
• 单一同位素质量: 315.16077183
• SMILES: n1nc2c(n1CCCNc1nc(c(cn1)F)N(C)C)cccc2
• Canonical SMILES: CN(c1nc(NCCCn2nnc3c2cccc3)ncc1F)C
• InChI: InChI=1S/C15H18FN7/c1-22(2)14-11(16)10-18-15(19-14)17-8-5-9-23-13-7-4-3-6-12(13)20-21-23/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,18,19)
• InChIKey: MZBUVGMNVCHZSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[3-(1,2,3-benzotriazol-1-yl)propyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.347195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1647687
• LogD (pH = 7.4): 2.3567445
• Log P: 2.359896
• 摩尔折射率: 99.9911 cm^3
• 极化性: 32.648693 Å^3
• 极化表面积: 71.76 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: 2.18
• LOG S: -3.29
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6