5-fluoro-4-[4-(pyrimidin-2-yloxy)piperidin-1-yl]quinazoline

• ChemBase编号: 556355
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: c1(c2c(F)cccc2ncn1)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: Fc1cccc2c1c(ncn2)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C17H16FN5O/c18-13-3-1-4-14-15(13)16(22-11-21-14)23-9-5-12(6-10-23)24-17-19-7-2-8-20-17/h1-4,7-8,11-12H,5-6,9-10H2
• InChIKey: YSLCWKPKUSWDQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-4-[4-(pyrimidin-2-yloxy)piperidin-1-yl]quinazoline
• IUPAC传统名: 5-fluoro-4-[4-(pyrimidin-2-yloxy)piperidin-1-yl]quinazoline
• 别名: 5-fluoro-4-[4-(pyrimidin-2-yloxy)piperidin-1-yl]quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6385021
• LogD (pH = 7.4): 2.6772351
• Log P: 2.6777527
• 摩尔折射率: 88.3535 cm^3
• 极化性: 33.81702 Å^3
• 极化表面积: 64.03 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: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -4.88
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 3