1-{2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-4-methylpyrimidin-5-yl}ethan-1-one

• ChemBase编号: 554987
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(c(nc(nc1)NCC1Oc2c(OC1)cccc2)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H17N3O3/c1-10-13(11(2)20)8-18-16(19-10)17-7-12-9-21-14-5-3-4-6-15(14)22-12/h3-6,8,12H,7,9H2,1-2H3,(H,17,18,19)
• InChIKey: VJBPKQMWCASKHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.019772
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2629665
• LogD (pH = 7.4): 1.2649128
• Log P: 1.2649378
• 摩尔折射率: 82.573 cm^3
• 极化性: 30.94651 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.33
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4