6-{4-[(dimethylamino)methyl]phenyl}-N-(propan-2-yl)pyridazin-3-amine

• ChemBase编号: 695541
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: n1nc(NC(C)C)ccc1c1ccc(CN(C)C)cc1
• Canonical SMILES: CC(Nc1ccc(nn1)c1ccc(cc1)CN(C)C)C
• InChI: InChI=1S/C16H22N4/c1-12(2)17-16-10-9-15(18-19-16)14-7-5-13(6-8-14)11-20(3)4/h5-10,12H,11H2,1-4H3,(H,17,19)
• InChIKey: NCEDHTZUJKQJIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(dimethylamino)methyl]phenyl}-N-(propan-2-yl)pyridazin-3-amine
• IUPAC传统名: 6-{4-[(dimethylamino)methyl]phenyl}-N-isopropylpyridazin-3-amine
• 别名: 6-{4-[(dimethylamino)methyl]phenyl}-N-isopropylpyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 19.04471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4733978
• LogD (pH = 7.4): 1.2245711
• Log P: 2.5908945
• 摩尔折射率: 86.746 cm^3
• 极化性: 33.27462 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