1-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylquinolin-5-yl)urea

• ChemBase编号: 648657
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c12c(NC(=O)NCCCN3CCN(CC3)C)cccc1nc(cc2)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Nc1cccc2c1ccc(n2)C
• InChI: InChI=1S/C19H27N5O/c1-15-7-8-16-17(21-15)5-3-6-18(16)22-19(25)20-9-4-10-24-13-11-23(2)12-14-24/h3,5-8H,4,9-14H2,1-2H3,(H2,20,22,25)
• InChIKey: SZNCMWZWVCBPNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylquinolin-5-yl)urea
• IUPAC传统名: 1-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylquinolin-5-yl)urea
• 别名: N-[3-(4-methylpiperazin-1-yl)propyl]-N'-(2-methylquinolin-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.838501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6385957
• LogD (pH = 7.4): 0.20245774
• Log P: 1.3158354
• 摩尔折射率: 101.9418 cm^3
• 极化性: 39.95841 Å^3
• 极化表面积: 60.5 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.46
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5