2-(1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 636171
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c12c(N3C(c4nc5c([nH]4)cccc5)CCC3)ncnc2oc(n1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)N1CCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H16N6O/c1-10-20-14-16(18-9-19-17(14)24-10)23-8-4-7-13(23)15-21-11-5-2-3-6-12(11)22-15/h2-3,5-6,9,13H,4,7-8H2,1H3,(H,21,22)
• InChIKey: GPVMTTDUWPPDRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• 别名: 7-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-methyl[1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 11.3916855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1835082
• LogD (pH = 7.4): 2.2894468
• Log P: 2.2910347
• 摩尔折射率: 88.6592 cm^3
• 极化性: 34.82868 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.7
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 2