5-fluoro-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}quinazolin-4-amine

• ChemBase编号: 562397
• 分子式: C15H15FN6
• 平均质量: 298.3182032
• 单一同位素质量: 298.13422273
• SMILES: n12c(nnc1CCCC2)CNc1c2c(F)cccc2ncn1
• Canonical SMILES: Fc1cccc2c1c(ncn2)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C15H15FN6/c16-10-4-3-5-11-14(10)15(19-9-18-11)17-8-13-21-20-12-6-1-2-7-22(12)13/h3-5,9H,1-2,6-8H2,(H,17,18,19)
• InChIKey: ZQXXEGPJZNUQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}quinazolin-4-amine
• IUPAC传统名: 5-fluoro-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}quinazolin-4-amine
• 别名: 5-fluoro-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 15.264684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3273172
• LogD (pH = 7.4): 1.3714375
• Log P: 1.3720305
• 摩尔折射率: 83.4685 cm^3
• 极化性: 30.701511 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.57
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3