4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-5-fluoroquinazoline

• ChemBase编号: 514475
• 分子式: C17H15ClFN5
• 平均质量: 343.7859032
• 单一同位素质量: 343.10000141
• SMILES: c1(c2c(F)cccc2ncn1)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)c1ncnc2c1c(F)ccc2
• InChI: InChI=1S/C17H15ClFN5/c18-12-4-5-15(20-10-12)23-6-8-24(9-7-23)17-16-13(19)2-1-3-14(16)21-11-22-17/h1-5,10-11H,6-9H2
• InChIKey: KGODRQBNAIVJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-5-fluoroquinazoline
• IUPAC传统名: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-5-fluoroquinazoline
• 别名: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-5-fluoroquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9196627
• LogD (pH = 7.4): 3.9884207
• Log P: 3.9893355
• 摩尔折射率: 93.269 cm^3
• 极化性: 35.19304 Å^3
• 极化表面积: 45.15 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -5.39
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2