1-(3-hydroxyphenyl)-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-2-one

• ChemBase编号: 650998
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)C2CN(C(=O)C2)c2cc(O)ccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C1CN(C(=O)C1)c1cccc(c1)O)C
• InChI: InChI=1S/C21H24N4O3/c1-13(2)6-19-22-9-15-10-24(12-18(15)23-19)21(28)14-7-20(27)25(11-14)16-4-3-5-17(26)8-16/h3-5,8-9,13-14,26H,6-7,10-12H2,1-2H3
• InChIKey: ZZHUQSFEBIHNKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxyphenyl)-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-(3-hydroxyphenyl)-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-2-one
• 别名: 1-(3-hydroxyphenyl)-4-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.211154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7345319
• LogD (pH = 7.4): 1.7280531
• Log P: 1.7346836
• 摩尔折射率: 104.3248 cm^3
• 极化性: 39.877884 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.4
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4