2,2-dimethyl-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]thiomorpholin-3-one

• ChemBase编号: 428805
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: N1(C(=O)C2NC(=O)C(SC2)(C)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C1CSC(C(=O)N1)(C)C)C
• InChI: InChI=1S/C17H24N4O2S/c1-10(2)5-14-18-6-11-7-21(8-12(11)19-14)15(22)13-9-24-17(3,4)16(23)20-13/h6,10,13H,5,7-9H2,1-4H3,(H,20,23)
• InChIKey: IRMHNDUTJUFLRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.538882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1470813
• LogD (pH = 7.4): 1.1468629
• Log P: 1.147152
• 摩尔折射率: 94.4399 cm^3
• 极化性: 36.446903 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.99
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3