5-fluoro-4-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}quinazoline

• ChemBase编号: 669479
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: c1(c2c(F)cccc2ncn1)N1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: Fc1cccc2c1c(ncn2)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H20FN5/c1-13-20-7-10-24(13)11-14-5-8-23(9-6-14)18-17-15(19)3-2-4-16(17)21-12-22-18/h2-4,7,10,12,14H,5-6,8-9,11H2,1H3
• InChIKey: RYBWZJWLMFAZBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-4-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}quinazoline
• IUPAC传统名: 5-fluoro-4-{4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}quinazoline
• 别名: 5-fluoro-4-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}quinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7169886
• LogD (pH = 7.4): 2.5242062
• Log P: 2.7690198
• 摩尔折射率: 92.3902 cm^3
• 极化性: 35.24852 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 1.79
• LOG S: -5.5
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3