5-[({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 706642
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1c2c(nc(n1)C)onc2C)C
• Canonical SMILES: Cc1nc(NCc2ccc3c(c2)n(C)c(=O)n3C)c2c(n1)onc2C
• InChI: InChI=1S/C17H18N6O2/c1-9-14-15(19-10(2)20-16(14)25-21-9)18-8-11-5-6-12-13(7-11)23(4)17(24)22(12)3/h5-7H,8H2,1-4H3,(H,18,19,20)
• InChIKey: MDWHSRQMMDNIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-[({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-{[(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)amino]methyl}-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 16.426083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3550549
• LogD (pH = 7.4): 2.355213
• Log P: 2.355215
• 摩尔折射率: 94.949 cm^3
• 极化性: 34.626263 Å^3
• 极化表面积: 87.39 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.19
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 3