(4S)-4-amino-5-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-oxopentanoic acid

• ChemBase编号: 705884
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)[C@H](CCC(=O)O)N)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)[C@H](CCC(=O)O)N
• InChI: InChI=1S/C19H22N4O4/c1-27-14-4-2-12(3-5-14)8-17-21-9-13-10-23(11-16(13)22-17)19(26)15(20)6-7-18(24)25/h2-5,9,15H,6-8,10-11,20H2,1H3,(H,24,25)/t15-/m0/s1
• InChIKey: ZTVJWESZHPAZKX-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-amino-5-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-oxopentanoic acid
• IUPAC传统名: (4S)-4-amino-5-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-oxopentanoic acid
• 别名: (4S)-4-amino-5-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanoic acid

理论计算性质

JChem

• Acid pKa: 3.3254795
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.921924
• LogD (pH = 7.4): -1.9537145
• Log P: -1.9213113
• 摩尔折射率: 98.0221 cm^3
• 极化性: 37.855816 Å^3
• 极化表面积: 118.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.45
• 极化表面积: 118.64 Å^2
• 可自由旋转的化学键: 7