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

• ChemBase编号: 737219
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N1Cc3c(nc(nc3)CC(C)C)C1)cc2)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1ccc2c(c1)oc(=O)n2C)C
• InChI: InChI=1S/C19H21N5O3/c1-11(2)6-17-20-8-12-9-24(10-14(12)22-17)18(25)21-13-4-5-15-16(7-13)27-19(26)23(15)3/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,21,25)
• InChIKey: NRQZTPUJNXJNIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.974178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1998825
• LogD (pH = 7.4): 2.1999478
• Log P: 2.19995
• 摩尔折射率: 100.4234 cm^3
• 极化性: 37.406075 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: 0.75
• LOG S: -2.52
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 3