{5-methyl-7-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 781883
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12c(c3nnc(c4n(ccn4)C)cc3)cc(cc1CC(O2)CN)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C18H19N5O/c1-11-7-12-9-13(10-19)24-17(12)14(8-11)15-3-4-16(22-21-15)18-20-5-6-23(18)2/h3-8,13H,9-10,19H2,1-2H3
• InChIKey: LPMNKIPEOOSQQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-methyl-7-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-methyl-7-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-methyl-7-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9836132
• LogD (pH = 7.4): 0.10295115
• Log P: 1.9831276
• 摩尔折射率: 103.5437 cm^3
• 极化性: 37.06022 Å^3
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.12
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 3