4-(4-methylpiperazin-1-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pentan-1-one

• ChemBase编号: 429639
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(C(=O)CCC(N2CCN(CC2)C)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CN1CCN(CC1)C(CCC(=O)N1Cc2c(C1)cnc(n2)CC(C)C)C
• InChI: InChI=1S/C20H33N5O/c1-15(2)11-19-21-12-17-13-25(14-18(17)22-19)20(26)6-5-16(3)24-9-7-23(4)8-10-24/h12,15-16H,5-11,13-14H2,1-4H3
• InChIKey: LFTBZWSVIGWPPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pentan-1-one
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pentan-1-one
• 别名: 2-isobutyl-6-[4-(4-methylpiperazin-1-yl)pentanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4224414
• LogD (pH = 7.4): 0.31278867
• Log P: 1.6868985
• 摩尔折射率: 105.3218 cm^3
• 极化性: 40.72354 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.39
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6