7-fluoro-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinazolin-4-amine

• ChemBase编号: 820579
• 分子式: C15H15FN6
• 平均质量: 298.3182032
• 单一同位素质量: 298.13422273
• SMILES: c1(c2c(ncn1)cc(cc2)F)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1ncnc2c1ccc(c2)F)C
• InChI: InChI=1S/C15H15FN6/c1-17-15-18-6-10(7-19-15)8-22(2)14-12-4-3-11(16)5-13(12)20-9-21-14/h3-7,9H,8H2,1-2H3,(H,17,18,19)
• InChIKey: OUPXSQOEXTZQDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinazolin-4-amine
• IUPAC传统名: 7-fluoro-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinazolin-4-amine
• 别名: 7-fluoro-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 16.555817
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1952305
• LogD (pH = 7.4): 2.2224357
• Log P: 2.2227929
• 摩尔折射率: 85.1757 cm^3
• 极化性: 31.30375 Å^3
• 极化表面积: 66.83 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.38
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4