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

• ChemBase编号: 510289
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H21N5O2/c1-4-15-18-8-13-9-21(10-14(13)20-15)16(23)5-6-22-12(3)7-11(2)19-17(22)24/h7-8H,4-6,9-10H2,1-3H3
• InChIKey: PKMWQPFWHYJLRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-[3-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6253966
• LogD (pH = 7.4): 0.6254758
• Log P: 0.62547684
• 摩尔折射率: 91.2313 cm^3
• 极化性: 33.870735 Å^3
• 极化表面积: 78.76 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: 5
• 质子供体: 0
• Log P: -0.95
• LOG S: -2.09
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4