N-{2-[2-amino-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}acetamide

• ChemBase编号: 680393
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c(C(N(C2)C(=O)CNC(=O)C)C)nc(nc1c1cc(ccc1)C)N
• Canonical SMILES: CC(=O)NCC(=O)N1Cc2c(C1C)nc(nc2c1cccc(c1)C)N
• InChI: InChI=1S/C18H21N5O2/c1-10-5-4-6-13(7-10)17-14-9-23(15(25)8-20-12(3)24)11(2)16(14)21-18(19)22-17/h4-7,11H,8-9H2,1-3H3,(H,20,24)(H2,19,21,22)
• InChIKey: UFPZTRNKMAGWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-amino-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}acetamide
• IUPAC传统名: N-{2-[2-amino-7-methyl-4-(3-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}acetamide
• 别名: N-{2-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.778292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.90929854
• LogD (pH = 7.4): 0.91054636
• Log P: 0.9105639
• 摩尔折射率: 95.3178 cm^3
• 极化性: 36.961567 Å^3
• 极化表面积: 101.21 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: 2
• Log P: 0.91
• LOG S: -2.45
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3