4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-aminium

• ChemBase编号: 5777
• 分子式: C18H21ClN5+
• 平均质量: 342.84584
• 单一同位素质量: 342.14854838
• SMILES: N1(CCC(Cc2ccc(Cl)cc2)([NH3+])CC1)c1ncnc2[nH]ccc12
• Canonical SMILES: Clc1ccc(cc1)CC1([NH3+])CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1
• InChIKey: RZIDZIGAXXNODG-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: 4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-aminium
• IUPAC传统名: 4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-aminium
• 别名: 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium

登记号

• PubChem SID: 160969204; 99444621
• PubChem CID: 42627562

理论计算性质

JChem

• Acid pKa: 13.590311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5442048
• LogD (pH = 7.4): 0.40335903
• Log P: 2.9705863
• 摩尔折射率: 109.2401 cm^3
• 极化性: 37.376743 Å^3
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.07
• LOG S: -4.72
• 溶解度: 7.15e-03 g/l

详细说明

DrugBank - DB08150

Drug information: experimental