4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 5633
• 分子式: C20H23ClN6O
• 平均质量: 398.88922
• 单一同位素质量: 398.16218707
• SMILES: CCNC(=O)N1CCC(CC1)Nc1nc(c(cn1)Cl)c1c2ccccc2[nH]c1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)Nc1ncc(c(n1)c1c[nH]c2c1cccc2)Cl
• InChI: InChI=1S/C20H23ClN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26)
• InChIKey: ARMFMDYRYOKSOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
• 别名: 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide

登记号

• PubChem SID: 160969060; 99444476
• PubChem CID: 16129582

理论计算性质

JChem

• Acid pKa: 14.160923
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4371896
• LogD (pH = 7.4): 2.4378128
• Log P: 2.437821
• 摩尔折射率: 111.5619 cm^3
• 极化性: 44.07644 Å^3
• 极化表面积: 85.94 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: 3.83
• LOG S: -4.33
• 溶解度: 1.85e-02 g/l

详细说明

DrugBank - DB08005

Drug information: experimental