{7-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 659829
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CN)nc(nc(c1C)C)N1CCCC1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C19H23FN4O/c1-11-12(2)22-19(24-5-3-4-6-24)23-17(11)16-9-14(20)7-13-8-15(10-21)25-18(13)16/h7,9,15H,3-6,8,10,21H2,1-2H3
• InChIKey: UMPGKAOLEIJZKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {7-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: 1-[7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23613429
• LogD (pH = 7.4): 1.3276922
• Log P: 3.2079325
• 摩尔折射率: 96.644 cm^3
• 极化性: 37.36409 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: 3.04
• LOG S: -3.29
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3