2-{methyl[6-(6-methylquinolin-3-yl)pyridazin-3-yl]amino}ethan-1-ol

• ChemBase编号: 643863
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1nc(c2cc3c(nc2)ccc(c3)C)ccc1N(CCO)C
• Canonical SMILES: OCCN(c1ccc(nn1)c1cnc2c(c1)cc(cc2)C)C
• InChI: InChI=1S/C17H18N4O/c1-12-3-4-15-13(9-12)10-14(11-18-15)16-5-6-17(20-19-16)21(2)7-8-22/h3-6,9-11,22H,7-8H2,1-2H3
• InChIKey: WPDAOCULJGNUSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[6-(6-methylquinolin-3-yl)pyridazin-3-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{methyl[6-(6-methylquinolin-3-yl)pyridazin-3-yl]amino}ethanol
• 别名: 2-{methyl[6-(6-methylquinolin-3-yl)pyridazin-3-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.577092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.481149
• LogD (pH = 7.4): 2.492212
• Log P: 2.4923546
• 摩尔折射率: 88.5255 cm^3
• 极化性: 35.216923 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.76
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4