2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-methylpiperazine-1-carbonyl)pyrazine

• ChemBase编号: 477327
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: N1(c2nc(C(=O)N3CCN(CC3)C)cnc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cncc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H27N7O/c1-20(2,3)19-22-9-14-12-27(13-16(14)24-19)17-11-21-10-15(23-17)18(28)26-7-5-25(4)6-8-26/h9-11H,5-8,12-13H2,1-4H3
• InChIKey: SXVHWKLBPZOPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-methylpiperazine-1-carbonyl)pyrazine
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-methylpiperazine-1-carbonyl)pyrazine
• 别名: 2-tert-butyl-6-{6-[(4-methylpiperazin-1-yl)carbonyl]pyrazin-2-yl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.63247216
• LogD (pH = 7.4): 1.7284442
• Log P: 1.7973539
• 摩尔折射率: 108.6723 cm^3
• 极化性: 40.576767 Å^3
• 极化表面积: 78.35 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: -0.16
• LOG S: -3.15
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3