2,2-dimethyl-5-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}thiomorpholin-3-one

• ChemBase编号: 835386
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: N1(C(=O)C2NC(=O)C(SC2)(C)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(N1Cc2c(C1)nc(nc2)c1ccccc1)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C19H20N4O2S/c1-19(2)18(25)22-15(11-26-19)17(24)23-9-13-8-20-16(21-14(13)10-23)12-6-4-3-5-7-12/h3-8,15H,9-11H2,1-2H3,(H,22,25)
• InChIKey: CEKGDKYDIMFBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-5-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}thiomorpholin-3-one
• IUPAC传统名: 2,2-dimethyl-5-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}thiomorpholin-3-one
• 别名: 2,2-dimethyl-5-[(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]thiomorpholin-3-one

理论计算性质

JChem

• Acid pKa: 10.784041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6133322
• LogD (pH = 7.4): 1.6131874
• Log P: 1.6133516
• 摩尔折射率: 111.4501 cm^3
• 极化性: 39.40926 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.64
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2