5-({1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine

• ChemBase编号: 5284
• 分子式: C21H23Cl2N5O
• 平均质量: 432.34622
• 单一同位素质量: 431.12796574
• SMILES: c1(c(cccc1Cl)CN1CCC(CC1)COc1cccc2c1c(N)nc(N)n2)Cl
• Canonical SMILES: Nc1nc(N)c2c(n1)cccc2OCC1CCN(CC1)Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)
• InChIKey: XVLUVRFYGVJKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine
• IUPAC传统名: 5-({1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine
• 别名: 5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine

登记号

• PubChem SID: 160968713; 99444114
• PubChem CID: 24978486

理论计算性质

JChem

• Acid pKa: 16.544292
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.74583304
• LogD (pH = 7.4): 3.5814862
• Log P: 4.3027525
• 摩尔折射率: 119.4153 cm^3
• 极化性: 46.036922 Å^3
• 极化表面积: 90.29 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: 4.52
• LOG S: -5.05
• 溶解度: 3.81e-03 g/l

详细说明

DrugBank - DB07643

Drug information: experimental