N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 566601
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c2nnc(NCCC3Oc4c(OC3)cccc4)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H19N5O2/c1-23-11-10-20-18(23)14-6-7-17(22-21-14)19-9-8-13-12-24-15-4-2-3-5-16(15)25-13/h2-7,10-11,13H,8-9,12H2,1H3,(H,19,22)
• InChIKey: INRITJNCFHXKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.717348
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7912288
• LogD (pH = 7.4): 1.7934179
• Log P: 1.793446
• 摩尔折射率: 106.4348 cm^3
• 极化性: 36.121513 Å^3
• 极化表面积: 74.09 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.51
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 5