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

• ChemBase编号: 783551
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1nc2c(n1CCC(=O)N1Cc3c(nc(nc3)C(C)(C)C)C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C19H22N6O/c1-19(2,3)18-20-10-13-11-24(12-15(13)21-18)17(26)8-9-25-16-7-5-4-6-14(16)22-23-25/h4-7,10H,8-9,11-12H2,1-3H3
• InChIKey: PAQJWYKUYCTPNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• 别名: 1-[3-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-1H-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): 2.6887667
• LogD (pH = 7.4): 2.6888063
• Log P: 2.6888068
• 摩尔折射率: 109.3098 cm^3
• 极化性: 38.54133 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.97
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4