N-[(2R)-1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxobutan-2-yl]acetamide

• ChemBase编号: 365844
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)[C@H](NC(=O)C)CC)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: CC[C@H](C(=O)N1Cc2c(C1)nc(nc2)Cc1ccc(cc1)OC)NC(=O)C
• InChI: InChI=1S/C20H24N4O3/c1-4-17(22-13(2)25)20(26)24-11-15-10-21-19(23-18(15)12-24)9-14-5-7-16(27-3)8-6-14/h5-8,10,17H,4,9,11-12H2,1-3H3,(H,22,25)/t17-/m1/s1
• InChIKey: SYMKDRMMDUMIPO-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2R)-1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxobutan-2-yl]acetamide
• 别名: N-((1R)-1-{[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]carbonyl}propyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.19912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3120544
• LogD (pH = 7.4): 1.3120638
• Log P: 1.3120704
• 摩尔折射率: 101.1995 cm^3
• 极化性: 38.84131 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.56
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6