3-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one

• ChemBase编号: 634258
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CC2N(C(C)C)CCNC2=O)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CC1C(=O)NCCN1C(C)C)C
• InChI: InChI=1S/C19H29N5O2/c1-12(2)7-17-21-9-14-10-23(11-15(14)22-17)18(25)8-16-19(26)20-5-6-24(16)13(3)4/h9,12-13,16H,5-8,10-11H2,1-4H3,(H,20,26)
• InChIKey: LGBBBFCJNDTDBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 4-isopropyl-3-{2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}piperazin-2-one
• 别名: 3-[2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-isopropylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.613905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4681941
• LogD (pH = 7.4): 0.79495525
• Log P: 0.90408075
• 摩尔折射率: 99.8451 cm^3
• 极化性: 38.578106 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.69
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5