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

• ChemBase编号: 606084
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)[C@@H](NC(=O)C)C)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)[C@@H](NC(=O)C)C
• InChI: InChI=1S/C19H22N4O3/c1-12(21-13(2)24)19(25)23-10-15-9-20-18(22-17(15)11-23)8-14-4-6-16(26-3)7-5-14/h4-7,9,12H,8,10-11H2,1-3H3,(H,21,24)/t12-/m0/s1
• InChIKey: SLWYZWIWBCQVNB-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl]acetamide
• 别名: N-{(1S)-2-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-1-methyl-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.176958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81884545
• LogD (pH = 7.4): 0.8188545
• Log P: 0.81886137
• 摩尔折射率: 96.6755 cm^3
• 极化性: 37.00468 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.32
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5