5-fluoro-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}quinazolin-4-amine

• ChemBase编号: 465429
• 分子式: C13H12FN5S2
• 平均质量: 321.3962832
• 单一同位素质量: 321.05181563
• SMILES: s1c(nnc1C)SCCNc1c2c(F)cccc2ncn1
• Canonical SMILES: Cc1nnc(s1)SCCNc1ncnc2c1c(F)ccc2
• InChI: InChI=1S/C13H12FN5S2/c1-8-18-19-13(21-8)20-6-5-15-12-11-9(14)3-2-4-10(11)16-7-17-12/h2-4,7H,5-6H2,1H3,(H,15,16,17)
• InChIKey: BNDDDTYQTQJRNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}quinazolin-4-amine
• IUPAC传统名: 5-fluoro-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}quinazolin-4-amine
• 别名: 5-fluoro-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 18.089611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.337383
• LogD (pH = 7.4): 2.3869424
• Log P: 2.3876135
• 摩尔折射率: 85.8205 cm^3
• 极化性: 31.907604 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.6
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5