1-(5-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylphenyl)imidazolidin-2-one

• ChemBase编号: 371644
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)c1cc(N2C(=O)NCC2)c(cc1)C)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H21N5O3/c1-11-4-5-13(8-16(11)24-7-6-20-19(24)27)17(25)23-9-14-15(10-23)21-12(2)22(3)18(14)26/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,27)
• InChIKey: FUZPFWGAXSMYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylphenyl)imidazolidin-2-one
• IUPAC传统名: 1-(5-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylphenyl)imidazolidin-2-one
• 别名: 2,3-dimethyl-6-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3732716
• LogD (pH = 7.4): -0.37327003
• Log P: -0.37327
• 摩尔折射率: 100.7727 cm^3
• 极化性: 37.07779 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.57
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2