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

• ChemBase编号: 697286
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)C(NC(=O)C)CO)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: OCC(C(=O)N1Cc2c(C1)nc(nc2)Cc1ccc(cc1)OC)NC(=O)C
• InChI: InChI=1S/C19H22N4O4/c1-12(25)21-17(11-24)19(26)23-9-14-8-20-18(22-16(14)10-23)7-13-3-5-15(27-2)6-4-13/h3-6,8,17,24H,7,9-11H2,1-2H3,(H,21,25)
• InChIKey: GZONFLQWLOBAKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.625373
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.22288385
• LogD (pH = 7.4): -0.22289155
• Log P: -0.22286774
• 摩尔折射率: 98.2192 cm^3
• 极化性: 37.653927 Å^3

Provided by Chembridge

• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.21