1-(2-{[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 424216
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(nc(nc1)NCc1cc2c(OC(C2)(C)C)cc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H21N3O2/c1-11-15(12(2)22)10-20-17(21-11)19-9-13-5-6-16-14(7-13)8-18(3,4)23-16/h5-7,10H,8-9H2,1-4H3,(H,19,20,21)
• InChIKey: IASAFNVPIWRBIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.112391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1922805
• LogD (pH = 7.4): 2.1941357
• Log P: 2.1941593
• 摩尔折射率: 91.2988 cm^3
• 极化性: 33.847324 Å^3
• 极化表面积: 64.11 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: 2.86
• LOG S: -4.42
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4