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

• ChemBase编号: 541257
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1(C(=O)CCC(N2CCN(CC2)C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCC(N1CCN(CC1)C)C
• InChI: InChI=1S/C18H29N5O/c1-4-17-19-11-15-12-23(13-16(15)20-17)18(24)6-5-14(2)22-9-7-21(3)8-10-22/h11,14H,4-10,12-13H2,1-3H3
• InChIKey: IPEKCXOMUDSAOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(4-methylpiperazin-1-yl)pentan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(4-methylpiperazin-1-yl)pentan-1-one
• 别名: 2-ethyl-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): -2.1506236
• LogD (pH = 7.4): -0.4153815
• Log P: 0.95872843
• 摩尔折射率: 96.1722 cm^3
• 极化性: 37.040237 Å^3
• 极化表面积: 52.57 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: 0
• Log P: -0.57
• LOG S: -2.44
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5