N-(4-methoxy-3-propanamidophenyl)-2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 546188
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)Nc1cc(NC(=O)CC)c(cc1)OC)C2
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)N1Cc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C18H21N5O4/c1-4-16(24)22-13-7-11(5-6-15(13)27-3)21-18(26)23-8-12-14(9-23)19-10(2)20-17(12)25/h5-7H,4,8-9H2,1-3H3,(H,21,26)(H,22,24)(H,19,20,25)
• InChIKey: CFMYLYGZPDWJKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-3-propanamidophenyl)-2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(4-methoxy-3-propanamidophenyl)-2-methyl-4-oxo-3H,5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: N-[4-methoxy-3-(propionylamino)phenyl]-2-methyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.18798
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.096730515
• LogD (pH = 7.4): -0.10286348
• Log P: -0.09665001
• 摩尔折射率: 101.6659 cm^3
• 极化性: 36.948837 Å^3
• 极化表面积: 112.13 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: 3
• Log P: 0.44
• LOG S: -2.28
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 4