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

• ChemBase编号: 364328
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)[C@@H](N)CO)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: OC[C@@H](C(=O)N1Cc2c(C1)nc(nc2)Cc1ccc(cc1)OC)N
• InChI: InChI=1S/C17H20N4O3/c1-24-13-4-2-11(3-5-13)6-16-19-7-12-8-21(9-15(12)20-16)17(23)14(18)10-22/h2-5,7,14,22H,6,8-10,18H2,1H3/t14-/m0/s1
• InChIKey: FLJIUMCETMVBED-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.917625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.388672
• LogD (pH = 7.4): -0.67491126
• Log P: -0.10021447
• 摩尔折射率: 88.7754 cm^3
• 极化性: 34.257202 Å^3
• 极化表面积: 101.57 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: 6
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.84
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 5