6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 559306
• 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)C(C)(C)C)C1
• Canonical SMILES: O=C(c1cncc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C)N(C)C
• InChI: InChI=1S/C17H22N6O/c1-17(2,3)16-19-6-11-9-23(10-13(11)21-16)14-8-18-7-12(20-14)15(24)22(4)5/h6-8H,9-10H2,1-5H3
• InChIKey: BMMWTARUWCJWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• 极化性: 34.258797 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9699752
• LogD (pH = 7.4): 1.9700116
• Log P: 1.9700121
• 摩尔折射率: 92.6222 cm^3

Provided by Chembridge

• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.83