2-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N-ethyl-N-methylpyrimidin-4-amine

• ChemBase编号: 363866
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c2nc(N(CC)C)ccn2)c2c(cc(c1)C)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1nccc(n1)N(CC)C
• InChI: InChI=1S/C17H22N4O/c1-4-21(3)15-5-6-19-17(20-15)14-8-11(2)7-12-9-13(10-18)22-16(12)14/h5-8,13H,4,9-10,18H2,1-3H3
• InChIKey: YOJUYURBTZRFEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N-ethyl-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N-ethyl-N-methylpyrimidin-4-amine
• 别名: 2-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N-ethyl-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.012307751
• LogD (pH = 7.4): 1.2824602
• Log P: 3.1739569
• 摩尔折射率: 100.0581 cm^3
• 极化性: 34.16746 Å^3
• 极化表面积: 64.27 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: 1
• Log P: 2.09
• LOG S: -2.15
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4