(2S)-2-amino-6-hydroxy-1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}hexan-1-one

• ChemBase编号: 821122
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)[C@@H](N)CCCCO)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: OCCCC[C@@H](C(=O)N1Cc2c(C1)cnc(n2)Cc1ccc(cc1)OC)N
• InChI: InChI=1S/C20H26N4O3/c1-27-16-7-5-14(6-8-16)10-19-22-11-15-12-24(13-18(15)23-19)20(26)17(21)4-2-3-9-25/h5-8,11,17,25H,2-4,9-10,12-13,21H2,1H3/t17-/m0/s1
• InChIKey: UTYODWTWPQTEGD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-6-hydroxy-1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}hexan-1-one
• IUPAC传统名: (2S)-2-amino-6-hydroxy-1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}hexan-1-one
• 别名: (5S)-5-amino-6-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-oxohexan-1-ol

理论计算性质

JChem

• Acid pKa: 16.8439
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8809581
• LogD (pH = 7.4): -0.19910546
• Log P: 0.86862385
• 摩尔折射率: 102.8864 cm^3
• 极化性: 39.769783 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.07
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 8