N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 597070
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N1(C(=O)Nc2cc3c(N(C(=O)CO3)C)cc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1ccc2c(c1)OCC(=O)N2C)C
• InChI: InChI=1S/C20H23N5O3/c1-12(2)6-18-21-8-13-9-25(10-15(13)23-18)20(27)22-14-4-5-16-17(7-14)28-11-19(26)24(16)3/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,22,27)
• InChIKey: QIKWTLRVMFFDSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: 2-isobutyl-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.090096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7958076
• LogD (pH = 7.4): 1.7958735
• Log P: 1.7958753
• 摩尔折射率: 104.9843 cm^3
• 极化性: 39.24771 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.84
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3