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

• ChemBase编号: 392277
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C20H23N5O2/c1-20(2,3)18-22-10-14-11-24(12-16(14)23-18)17(26)13-5-4-6-15(9-13)25-8-7-21-19(25)27/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,21,27)
• InChIKey: IRICKNTZCCJLTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.18398
• LogD (pH = 7.4): 2.1840155
• Log P: 2.184016
• 摩尔折射率: 102.1492 cm^3
• 极化性: 38.344448 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.45
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3