methyl N-(1-oxo-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-2-yl)carbamate

• ChemBase编号: 471926
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: N1(C(=O)C(NC(=O)OC)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: COC(=O)NC(C(=O)N1Cc2c(C1)nc(nc2)c1ccccc1)C
• InChI: InChI=1S/C17H18N4O3/c1-11(19-17(23)24-2)16(22)21-9-13-8-18-15(20-14(13)10-21)12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3,(H,19,23)
• InChIKey: YQLAMBLWWXYFMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(1-oxo-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-2-yl)carbamate
• IUPAC传统名: methyl N-(1-oxo-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-2-yl)carbamate
• 别名: methyl [1-methyl-2-oxo-2-(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)ethyl]carbamate

理论计算性质

JChem

• Acid pKa: 13.114258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6594551
• LogD (pH = 7.4): 1.6594715
• Log P: 1.6594725
• 摩尔折射率: 97.9007 cm^3
• 极化性: 34.091915 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 1.48
• LOG S: -2.84
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4