N,N-dimethyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrazine-2-carboxamide

• ChemBase编号: 667011
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: N1(c2nc(C(=O)N(C)C)cnc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1cncc(n1)C(=O)N(C)C)C
• InChI: InChI=1S/C17H22N6O/c1-11(2)5-15-19-6-12-9-23(10-14(12)20-15)16-8-18-7-13(21-16)17(24)22(3)4/h6-8,11H,5,9-10H2,1-4H3
• InChIKey: KEJYMNVQPYBLOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrazine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrazine-2-carboxamide
• 别名: 6-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.571538
• LogD (pH = 7.4): 1.5716054
• Log P: 1.5716063
• 摩尔折射率: 92.6963 cm^3
• 极化性: 34.259453 Å^3
• 极化表面积: 75.11 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: 0.11
• LOG S: -2.98
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4