N-(3-fluoropyridin-2-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 374629
• 分子式: C19H17FN4
• 平均质量: 320.3634832
• 单一同位素质量: 320.14372478
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1Nc1ncccc1F
• Canonical SMILES: Fc1cccnc1NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H17FN4/c20-15-8-5-11-21-19(15)24-17-10-4-9-16-14(17)12-22-18(23-16)13-6-2-1-3-7-13/h1-3,5-8,11-12,17H,4,9-10H2,(H,21,24)
• InChIKey: RTQXXAFSEGCDCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoropyridin-2-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-(3-fluoropyridin-2-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: N-(3-fluoropyridin-2-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine

理论计算性质

JChem

• Acid pKa: 15.478942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.060468
• LogD (pH = 7.4): 4.0825334
• Log P: 4.0828223
• 摩尔折射率: 103.0708 cm^3
• 极化性: 34.85442 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.82
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3