1-(8-chloroquinolin-5-yl)-3-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]urea

• ChemBase编号: 377502
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: C(=O)(Nc1c2c(nccc2)c(cc1)Cl)N(CC1CN(CC1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(c2c1cccn2)Cl)CC1CCN(C1)CC
• InChI: InChI=1S/C19H25ClN4O/c1-3-23-11-9-14(12-23)13-24(4-2)19(25)22-17-8-7-16(20)18-15(17)6-5-10-21-18/h5-8,10,14H,3-4,9,11-13H2,1-2H3,(H,22,25)
• InChIKey: QZJSEBPNQQHMPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-chloroquinolin-5-yl)-3-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]urea
• IUPAC传统名: 1-(8-chloroquinolin-5-yl)-3-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]urea
• 别名: N'-(8-chloroquinolin-5-yl)-N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.660427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38964927
• LogD (pH = 7.4): 1.1224016
• Log P: 2.8844728
• 摩尔折射率: 103.1837 cm^3
• 极化性: 40.37631 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.1
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5