2-(2-methylpropyl)-6-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 498930
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12C(C(=O)N3Cc4c(nc(nc4)CC(C)C)C3)CCCCn1nnn2
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C1CCCCn2c1nnn2)C
• InChI: InChI=1S/C17H23N7O/c1-11(2)7-15-18-8-12-9-23(10-14(12)19-15)17(25)13-5-3-4-6-24-16(13)20-21-22-24/h8,11,13H,3-7,9-10H2,1-2H3
• InChIKey: OLQAPROAXHDAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-6-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-(2-methylpropyl)-6-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 9-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5468317
• LogD (pH = 7.4): 1.5468982
• Log P: 1.5468991
• 摩尔折射率: 105.6901 cm^3
• 极化性: 34.929653 Å^3
• 极化表面积: 89.69 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: 0
• Log P: -0.14
• LOG S: -2.88
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 3