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

• ChemBase编号: 557419
• 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)CC(C)C)C1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cncc(n1)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C20H27N7O/c1-14(2)8-18-22-9-15-12-27(13-17(15)23-18)19-11-21-10-16(24-19)20(28)26-6-4-25(3)5-7-26/h9-11,14H,4-8,12-13H2,1-3H3
• InChIKey: QLFYEZCZMKYHFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpiperazine-1-carbonyl)-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrazine
• IUPAC传统名: 2-(4-methylpiperazine-1-carbonyl)-6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrazine
• 别名: 2-isobutyl-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): 0.23403497
• LogD (pH = 7.4): 1.3300381
• Log P: 1.3989482
• 摩尔折射率: 108.7464 cm^3
• 极化性: 40.577427 Å^3
• 极化表面积: 78.35 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: 6
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.31
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4