3-N-(6-aminopyridin-3-yl)-1-N-(2-cyclopentylethyl)-4-methylbenzene-1,3-dicarboxamide

• ChemBase编号: 5181
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1CCCC1CCNC(=O)c1cc(c(cc1)C)C(=O)Nc1ccc(N)nc1
• Canonical SMILES: Nc1ccc(cn1)NC(=O)c1cc(ccc1C)C(=O)NCCC1CCCC1
• InChI: InChI=1S/C21H26N4O2/c1-14-6-7-16(20(26)23-11-10-15-4-2-3-5-15)12-18(14)21(27)25-17-8-9-19(22)24-13-17/h6-9,12-13,15H,2-5,10-11H2,1H3,(H2,22,24)(H,23,26)(H,25,27)
• InChIKey: CLEGTVIMOPPIBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-N-(6-aminopyridin-3-yl)-1-N-(2-cyclopentylethyl)-4-methylbenzene-1,3-dicarboxamide
• IUPAC传统名: 3-N-(6-aminopyridin-3-yl)-1-N-(2-cyclopentylethyl)-4-methylbenzene-1,3-dicarboxamide
• 别名: N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide

登记号

• PubChem SID: 99444008; 160968611
• PubChem CID: 24812718

理论计算性质

JChem

• Acid pKa: 11.745995
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.734629
• LogD (pH = 7.4): 3.2230394
• Log P: 3.237057
• 摩尔折射率: 109.2868 cm^3
• 极化性: 39.936687 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.26
• LOG S: -4.74
• 溶解度: 6.62e-03 g/l

详细说明

DrugBank - DB07537

Drug information: experimental