4-[1-(7-fluoroquinazolin-4-yl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase编号: 758996
• 分子式: C17H17FN6
• 平均质量: 324.3554832
• 单一同位素质量: 324.14987279
• SMILES: c1(c2c(ncn1)cc(cc2)F)N1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: Fc1ccc2c(c1)ncnc2N1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C17H17FN6/c18-12-1-2-13-15(9-12)21-10-22-16(13)24-7-4-11(5-8-24)14-3-6-20-17(19)23-14/h1-3,6,9-11H,4-5,7-8H2,(H2,19,20,23)
• InChIKey: BRTAJDZLXBCALJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(7-fluoroquinazolin-4-yl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(7-fluoroquinazolin-4-yl)piperidin-4-yl]pyrimidin-2-amine
• 别名: 4-[1-(7-fluoroquinazolin-4-yl)piperidin-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.75361
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5503287
• LogD (pH = 7.4): 2.5970745
• Log P: 2.597688
• 摩尔折射率: 91.4574 cm^3
• 极化性: 34.183235 Å^3
• 极化表面积: 80.82 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -4.46
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 2