N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 328361
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(c2nnc(N(CC3Oc4c(C3)cccc4)C)cc2)n(ccn1)C
• Canonical SMILES: CN(c1ccc(nn1)c1nccn1C)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C18H19N5O/c1-22-10-9-19-18(22)15-7-8-17(21-20-15)23(2)12-14-11-13-5-3-4-6-16(13)24-14/h3-10,14H,11-12H2,1-2H3
• InChIKey: OOSAOBRETXJXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7358584
• LogD (pH = 7.4): 2.7378116
• Log P: 2.7378366
• 摩尔折射率: 104.6196 cm^3
• 极化性: 35.362286 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.61
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4