N,N-dimethyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridazin-3-amine

• ChemBase编号: 722242
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: n1nc(c2ccc(C(N3CCCC3)C)cc2)ccc1N(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1ccc(nn1)N(C)C)N1CCCC1
• InChI: InChI=1S/C18H24N4/c1-14(22-12-4-5-13-22)15-6-8-16(9-7-15)17-10-11-18(20-19-17)21(2)3/h6-11,14H,4-5,12-13H2,1-3H3
• InChIKey: UBEIMHBWTFEYPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridazin-3-amine
• IUPAC传统名: N,N-dimethyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridazin-3-amine
• 别名: N,N-dimethyl-6-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyridazin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1689445
• LogD (pH = 7.4): 0.90125483
• Log P: 3.2751498
• 摩尔折射率: 93.7732 cm^3
• 极化性: 36.224804 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.51
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4