2-(2H-1,2,3-benzotriazol-2-yl)-1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one

• ChemBase编号: 570544
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H20N6O/c1-18(2,3)17-19-8-12-9-23(10-15(12)20-17)16(25)11-24-21-13-6-4-5-7-14(13)22-24/h4-8H,9-11H2,1-3H3
• InChIKey: LLDZUHCOZNHHCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• 别名: 2-[2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-2H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7772732
• LogD (pH = 7.4): 2.7773092
• Log P: 2.7773097
• 摩尔折射率: 104.9325 cm^3
• 极化性: 36.69585 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 1.97
• LOG S: -3.33
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3