1-(4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)imidazolidine-2,4-dione

• ChemBase编号: 693310
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2Cc3c(nc(nc3)C(C)(C)C)C2)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H21N5O3/c1-20(2,3)18-21-8-13-9-24(10-15(13)22-18)17(27)12-4-6-14(7-5-12)25-11-16(26)23-19(25)28/h4-8H,9-11H2,1-3H3,(H,23,26,28)
• InChIKey: VOQDPSLVHMQWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)imidazolidine-2,4-dione
• 别名: 1-{4-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]phenyl}-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: -0.83
• LOG S: -2.57
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.8468585
• LogD (pH = 7.4): 1.8377892
• Log P: 1.8470119
• 摩尔折射率: 102.2283 cm^3
• 极化性: 38.449448 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.064492
• 质子受体: 5
• 质子供体: 1