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

• ChemBase编号: 5776
• 分子式: C19H22ClN5
• 平均质量: 355.86448
• 单一同位素质量: 355.15637341
• SMILES: N1(CCC(CN)(CC1)Cc1ccc(Cl)cc1)c1ncnc2[nH]ccc12
• Canonical SMILES: NCC1(CCN(CC1)c1ncnc2c1cc[nH]2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)
• InChIKey: KCWPSUKJCKZEAO-UHFFFAOYSA-N

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

登记号

• PubChem SID: 160969203; 99444620
• PubChem CID: 11696113

理论计算性质

JChem

• Acid pKa: 13.583197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.057835
• LogD (pH = 7.4): 0.9914642
• Log P: 3.4506576
• 摩尔折射率: 102.6022 cm^3
• 极化性: 39.28439 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.8
• LOG S: -4.13
• 溶解度: 2.63e-02 g/l

详细说明

DrugBank - DB08149

Drug information: experimental