6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N,N-dimethylpyrazin-2-amine

• ChemBase编号: 381787
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c12c(c3nc(N(C)C)cnc3)cc(cc1CC(O2)CN)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1cncc(n1)N(C)C
• InChI: InChI=1S/C16H20N4O/c1-10-4-11-6-12(7-17)21-16(11)13(5-10)14-8-18-9-15(19-14)20(2)3/h4-5,8-9,12H,6-7,17H2,1-3H3
• InChIKey: JYTWIOFZGFFSNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N,N-dimethylpyrazin-2-amine
• IUPAC传统名: 6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N,N-dimethylpyrazin-2-amine
• 别名: 6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N,N-dimethylpyrazin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0336108
• LogD (pH = 7.4): 0.05173895
• Log P: 1.9318999
• 摩尔折射率: 83.6845 cm^3
• 极化性: 33.012962 Å^3
• 极化表面积: 64.27 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.1
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3