6,7-dimethoxy-4-[(3R)-3-(quinoxalin-2-yloxy)pyrrolidin-1-yl]quinazoline

• ChemBase编号: 6007
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: c1c2c(c(ncn2)N2C[C@@H](CC2)Oc2nc3c(cccc3)nc2)cc(OC)c1OC
• Canonical SMILES: COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)Oc1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H21N5O3/c1-28-19-9-15-18(10-20(19)29-2)24-13-25-22(15)27-8-7-14(12-27)30-21-11-23-16-5-3-4-6-17(16)26-21/h3-6,9-11,13-14H,7-8,12H2,1-2H3/t14-/m1/s1
• InChIKey: UBIIFKJMNRPNMT-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-4-[(3R)-3-(quinoxalin-2-yloxy)pyrrolidin-1-yl]quinazoline
• IUPAC传统名: 6,7-dimethoxy-4-[(3R)-3-(quinoxalin-2-yloxy)pyrrolidin-1-yl]quinazoline
• 别名: 6,7-DIMETHOXY-4-[(3R)-3-(QUINOXALIN-2-YLOXY)PYRROLIDIN-1-YL]QUINAZOLINE

登记号

• PubChem SID: 99444862; 160969432
• PubChem CID: 11955614

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.0902662
• LogD (pH = 7.4): 3.320827
• Log P: 3.324763
• 摩尔折射率: 111.2937 cm^3
• 极化性: 44.858917 Å^3
• 极化表面积: 82.49 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: 3.1
• LOG S: -3.82
• 溶解度: 6.08e-02 g/l

详细说明

DrugBank - DB08391

Drug information: experimental