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

• ChemBase编号: 328776
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(C(=O)C(N(C)C)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CN(C(C(=O)N1Cc2c(C1)nc(nc2)C(C)(C)C)C)C
• InChI: InChI=1S/C15H24N4O/c1-10(18(5)6)13(20)19-8-11-7-16-14(15(2,3)4)17-12(11)9-19/h7,10H,8-9H2,1-6H3
• InChIKey: MCEURBZYNHKDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(dimethylamino)propan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(dimethylamino)propan-1-one
• 别名: 1-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N,N-dimethyl-1-oxopropan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3808347
• LogD (pH = 7.4): 1.3579358
• Log P: 1.9068837
• 摩尔折射率: 79.8183 cm^3
• 极化性: 30.716387 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -1.66
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3