4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-N,N,6-trimethylpyrimidin-2-amine

• ChemBase编号: 392489
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: c1(nc(c2c3c(cc(c2)F)CC(O3)CN)cc(n1)C)N(C)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C16H19FN4O/c1-9-4-14(20-16(19-9)21(2)3)13-7-11(17)5-10-6-12(8-18)22-15(10)13/h4-5,7,12H,6,8,18H2,1-3H3
• InChIKey: VKNCBMPCBRMOPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-N,N,6-trimethylpyrimidin-2-amine
• IUPAC传统名: 4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-N,N,6-trimethylpyrimidin-2-amine
• 别名: 4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-N,N,6-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6893121
• LogD (pH = 7.4): 0.4083931
• Log P: 2.2887137
• 摩尔折射率: 84.0618 cm^3
• 极化性: 32.64647 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: 2.14
• LOG S: -2.23
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3