5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-methyl-1H-1,2,3-benzotriazole

• ChemBase编号: 338005
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: N1(C(=O)c2cc3nnn(c3cc2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C16H16N6O/c1-3-15-17-7-11-8-22(9-13(11)18-15)16(23)10-4-5-14-12(6-10)19-20-21(14)2/h4-7H,3,8-9H2,1-2H3
• InChIKey: STYPYEBMYDXALE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-methyl-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-methyl-1,2,3-benzotriazole
• 别名: 5-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1-methyl-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): 1.4167767
• LogD (pH = 7.4): 1.4168556
• Log P: 1.4168566
• 摩尔折射率: 96.7065 cm^3
• 极化性: 32.726196 Å^3
• 极化表面积: 76.8 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: 0
• Log P: -0.63
• LOG S: -2.22
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 2