5-fluoro-N4-methyl-N2-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine

• ChemBase编号: 533459
• 分子式: C19H19FN6
• 平均质量: 350.3927632
• 单一同位素质量: 350.16552286
• SMILES: n1c(NC2c3c(nc(nc3)c3ccccc3)CCC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H19FN6/c1-21-18-14(20)11-23-19(26-18)25-16-9-5-8-15-13(16)10-22-17(24-15)12-6-3-2-4-7-12/h2-4,6-7,10-11,16H,5,8-9H2,1H3,(H2,21,23,25,26)
• InChIKey: DJSIEGYOFAIDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4-methyl-N2-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4-methyl-N2-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~-methyl-N~2~-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.428451
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3299625
• LogD (pH = 7.4): 3.523439
• Log P: 3.5266335
• 摩尔折射率: 112.0318 cm^3
• 极化性: 36.950203 Å^3
• 极化表面积: 75.62 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: 2
• Log P: 2.45
• LOG S: -3.85
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4