N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 617000
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c2nnc(N[C@@H](c3cc(OC)ccc3)C)cc2)n(ccn1)C
• Canonical SMILES: COc1cccc(c1)[C@H](Nc1ccc(nn1)c1nccn1C)C
• InChI: InChI=1S/C17H19N5O/c1-12(13-5-4-6-14(11-13)23-3)19-16-8-7-15(20-21-16)17-18-9-10-22(17)2/h4-12H,1-3H3,(H,19,21)/t12-/m1/s1
• InChIKey: LNVYHCIUDHMCBJ-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 16.581413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.340138
• LogD (pH = 7.4): 2.342216
• Log P: 2.3422425
• 摩尔折射率: 102.3474 cm^3
• 极化性: 34.3247 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5