2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}-8-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 2775
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: c1c(c2c(cc1)c(=O)[nH]c(n2)CCCN1CC=C(CC1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)CCCc1nc2c(C)cccc2c(=O)[nH]1
• InChI: InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)
• InChIKey: LOFDUAJQRUYHBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}-8-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl}-8-methyl-3H-quinazolin-4-one
• 别名: 2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone

登记号

• PubChem SID: 160966223; 46504692
• PubChem CID: 448889

理论计算性质

JChem

• Acid pKa: 9.950084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90430236
• LogD (pH = 7.4): 2.5777683
• Log P: 3.7459207
• 摩尔折射率: 113.0125 cm^3
• 极化性: 41.34853 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.89
• LOG S: -4.48
• 溶解度: 1.26e-02 g/l

详细说明

DrugBank - DB03072

Drug information: experimental