6-chloro-N-cyclopentyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 463275
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: c1(C(=O)NC2CCCC2)c2c(nc(c1)c1cncnc1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1cncnc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H17ClN4O/c20-13-5-6-17-15(7-13)16(19(25)23-14-3-1-2-4-14)8-18(24-17)12-9-21-11-22-10-12/h5-11,14H,1-4H2,(H,23,25)
• InChIKey: ZFQQRSFORMOMMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-cyclopentyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-chloro-N-cyclopentyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: 6-chloro-N-cyclopentyl-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.155147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2735162
• LogD (pH = 7.4): 3.2735286
• Log P: 3.2735288
• 摩尔折射率: 96.6009 cm^3
• 极化性: 39.296654 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.72
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3