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

• ChemBase编号: 415620
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)C(O)CN)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: NCC(C(=O)N1Cc2c(C1)nc(nc2)Cc1ccc(cc1)OC)O
• InChI: InChI=1S/C17H20N4O3/c1-24-13-4-2-11(3-5-13)6-16-19-8-12-9-21(10-14(12)20-16)17(23)15(22)7-18/h2-5,8,15,22H,6-7,9-10,18H2,1H3
• InChIKey: KZWCPYLDYKEDJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.819106
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8863606
• LogD (pH = 7.4): -1.2201271
• 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