6-{2-[(dimethylamino)methyl]phenyl}-N-(propan-2-yl)pyridazin-3-amine

• ChemBase编号: 622060
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: n1nc(NC(C)C)ccc1c1c(CN(C)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1c1ccc(nn1)NC(C)C)C
• InChI: InChI=1S/C16H22N4/c1-12(2)17-16-10-9-15(18-19-16)14-8-6-5-7-13(14)11-20(3)4/h5-10,12H,11H2,1-4H3,(H,17,19)
• InChIKey: YYWUDEMCZCIIIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(dimethylamino)methyl]phenyl}-N-(propan-2-yl)pyridazin-3-amine
• IUPAC传统名: 6-{2-[(dimethylamino)methyl]phenyl}-N-isopropylpyridazin-3-amine
• 别名: 6-{2-[(dimethylamino)methyl]phenyl}-N-isopropylpyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.981003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7371551
• LogD (pH = 7.4): 0.7041112
• Log P: 2.5908945
• 摩尔折射率: 86.746 cm^3
• 极化性: 33.275864 Å^3
• 极化表面积: 41.05 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: 2.56
• LOG S: -2.35
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5