4-[({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]-1-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 709521
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(nc(nc2NCC2c3c(N(C(=O)C2)C)cccc3)C)oc(n1)C
• Canonical SMILES: O=C1CC(CNc2nc(C)nc3c2nc(o3)C)c2c(N1C)cccc2
• InChI: InChI=1S/C18H19N5O2/c1-10-20-17(16-18(21-10)25-11(2)22-16)19-9-12-8-15(24)23(3)14-7-5-4-6-13(12)14/h4-7,12H,8-9H2,1-3H3,(H,19,20,21)
• InChIKey: DYQKDELWNPMQHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]-1-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]-1-methyl-3,4-dihydroquinolin-2-one
• 别名: 4-{[(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]methyl}-1-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.441952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6720487
• LogD (pH = 7.4): 1.6720566
• Log P: 1.6720567
• 摩尔折射率: 94.3532 cm^3
• 极化性: 35.32816 Å^3
• 极化表面积: 84.15 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: 1.46
• LOG S: -3.66
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3