N-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 864822
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12c(=O)n(c(nc1CN(C(=O)Nc1cc3nc(n(c3cc1)CC)CC)C2)C)C
• Canonical SMILES: CCn1c(CC)nc2c1ccc(c2)NC(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C20H24N6O2/c1-5-18-23-15-9-13(7-8-17(15)26(18)6-2)22-20(28)25-10-14-16(11-25)21-12(3)24(4)19(14)27/h7-9H,5-6,10-11H2,1-4H3,(H,22,28)
• InChIKey: BITVUTXPSCFJJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1,2-diethyl-1,3-benzodiazol-5-yl)-2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: N-(1,2-diethyl-1H-benzimidazol-5-yl)-2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.815909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4747177
• LogD (pH = 7.4): 1.0209826
• Log P: 1.036794
• 摩尔折射率: 108.2329 cm^3
• 极化性: 40.993404 Å^3
• 极化表面积: 82.83 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: 1.76
• LOG S: -3.48
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 3