2,3-dimethyl-6-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 592773
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CN1CCN(c2ncccn2)CC1)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H23N7O2/c1-13-21-15-11-25(10-14(15)17(27)22(13)2)16(26)12-23-6-8-24(9-7-23)18-19-4-3-5-20-18/h3-5H,6-12H2,1-2H3
• InChIKey: QDRDMIXIEISQRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.852254
• LogD (pH = 7.4): -1.196245
• Log P: -1.1762339
• 摩尔折射率: 102.0656 cm^3
• 极化性: 37.752007 Å^3
• 极化表面积: 85.24 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: 1.04
• LOG S: -2.78
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3