N-(1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 327246
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C17H20N4O2S/c1-4-14-18-8-11-9-21(10-12(11)19-14)16(23)17(2,3)20-15(22)13-6-5-7-24-13/h5-8H,4,9-10H2,1-3H3,(H,20,22)
• InChIKey: JSRMOAYGKAWZOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-1,1-dimethyl-2-oxoethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.324635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7673879
• LogD (pH = 7.4): 1.767466
• Log P: 1.7674669
• 摩尔折射率: 92.391 cm^3
• 极化性: 34.813572 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.4
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4