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

• ChemBase编号: 5775
• 分子式: C18H20ClN5
• 平均质量: 341.8379
• 单一同位素质量: 341.14072335
• SMILES: N1(CCC(CN)(CC1)c1ccc(Cl)cc1)c1ncnc2[nH]ccc12
• Canonical SMILES: NCC1(CCN(CC1)c1ncnc2c1cc[nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)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)
• InChIKey: QOZMRRGNAZNWDN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160969202; 99444619
• PubChem CID: 24762195

理论计算性质

JChem

• Acid pKa: 13.573649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4799153
• LogD (pH = 7.4): 0.7897122
• Log P: 3.006089
• 摩尔折射率: 98.0012 cm^3
• 极化性: 37.440315 Å^3
• 极化表面积: 70.83 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: 2.93
• LOG S: -3.82
• 溶解度: 5.18e-02 g/l

详细说明

DrugBank - DB08148

Drug information: experimental