5-fluoro-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine

• ChemBase编号: 708908
• 分子式: C15H14FN5
• 平均质量: 283.3035632
• 单一同位素质量: 283.12332369
• SMILES: c1(c2c(F)cccc2ncn1)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: Fc1cccc2c1c(ncn2)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C15H14FN5/c16-11-2-1-3-13-14(11)15(18-8-17-13)20-10-4-5-12-9(6-10)7-19-21-12/h1-3,7-8,10H,4-6H2,(H,19,21)(H,17,18,20)
• InChIKey: OFUDCMMNBIXJHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine
• IUPAC传统名: 5-fluoro-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine
• 别名: 5-fluoro-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 15.399324
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.212441
• LogD (pH = 7.4): 2.2599945
• Log P: 2.2606363
• 摩尔折射率: 80.1915 cm^3
• 极化性: 29.723085 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.89
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 2