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

• ChemBase编号: 529466
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(c2c(nc(n1)C)onc2C)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: Cc1nc2onc(c2c(n1)N(Cc1nc2ccccc2c(=O)[nH]1)C)C
• InChI: InChI=1S/C17H16N6O2/c1-9-14-15(18-10(2)19-17(14)25-22-9)23(3)8-13-20-12-7-5-4-6-11(12)16(24)21-13/h4-7H,8H2,1-3H3,(H,20,21,24)
• InChIKey: CRRMPMIQYMWBOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.64967
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8298872
• LogD (pH = 7.4): 1.8281373
• Log P: 1.830316
• 摩尔折射率: 95.2334 cm^3
• 极化性: 34.017082 Å^3
• 极化表面积: 96.51 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: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.12
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3