N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 557626
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: n1c(c(cnc1NCC1Cc2c(OC1)cccc2)F)N(C)C
• Canonical SMILES: CN(c1nc(NCC2COc3c(C2)cccc3)ncc1F)C
• InChI: InChI=1S/C16H19FN4O/c1-21(2)15-13(17)9-19-16(20-15)18-8-11-7-12-5-3-4-6-14(12)22-10-11/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,19,20)
• InChIKey: ABHMZYGWOCPJKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.143246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6408997
• LogD (pH = 7.4): 2.831833
• Log P: 2.8349626
• 摩尔折射率: 86.2926 cm^3
• 极化性: 31.013159 Å^3
• 极化表面积: 50.28 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: 3.03
• LOG S: -3.99
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4