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

• ChemBase编号: 608864
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1c(nc(cc1)C)N
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ccc(nc1N)C
• InChI: InChI=1S/C16H19N3O/c1-9-5-11-7-12(8-17)20-15(11)14(6-9)13-4-3-10(2)19-16(13)18/h3-6,12H,7-8,17H2,1-2H3,(H2,18,19)
• InChIKey: WHSNMKHEWXIYNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4643898
• LogD (pH = 7.4): -0.098384306
• Log P: 1.9581224
• 摩尔折射率: 81.0767 cm^3
• 极化性: 32.001804 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -1.94
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 2