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

• ChemBase编号: 706457
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: N1(C(=O)C(Sc2nc(cc(n2)C)C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(Sc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C17H21N5OS/c1-5-15-18-7-13-8-22(9-14(13)21-15)16(23)12(4)24-17-19-10(2)6-11(3)20-17/h6-7,12H,5,8-9H2,1-4H3
• InChIKey: OFABTYGCJADKSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.953257
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9389558
• LogD (pH = 7.4): 1.9424084
• Log P: 1.9424527
• 摩尔折射率: 95.5125 cm^3
• 极化性: 36.248383 Å^3
• 极化表面积: 71.87 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: 1.69
• LOG S: -3.15
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4