(4-{[3-(4-methylpiperazin-1-yl)propyl]amino}quinazolin-2-yl)methanol

• ChemBase编号: 553267
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1c(c2c(nc1CO)cccc2)NCCCN1CCN(CC1)C
• Canonical SMILES: OCc1nc(NCCCN2CCN(CC2)C)c2c(n1)cccc2
• InChI: InChI=1S/C17H25N5O/c1-21-9-11-22(12-10-21)8-4-7-18-17-14-5-2-3-6-15(14)19-16(13-23)20-17/h2-3,5-6,23H,4,7-13H2,1H3,(H,18,19,20)
• InChIKey: QPYMATITXSHWQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[3-(4-methylpiperazin-1-yl)propyl]amino}quinazolin-2-yl)methanol
• IUPAC传统名: (4-{[3-(4-methylpiperazin-1-yl)propyl]amino}quinazolin-2-yl)methanol
• 别名: (4-{[3-(4-methylpiperazin-1-yl)propyl]amino}quinazolin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.568023
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7852093
• LogD (pH = 7.4): 0.021971993
• Log P: 1.2245094
• 摩尔折射率: 94.569 cm^3
• 极化性: 36.715057 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.01
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6