2-tert-butyl-N-[3-(1,3-oxazol-5-yl)phenyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 519368
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(C(=O)Nc2cc(c3ocnc3)ccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)Nc1cccc(c1)c1ocnc1
• InChI: InChI=1S/C20H21N5O2/c1-20(2,3)18-22-8-14-10-25(11-16(14)24-18)19(26)23-15-6-4-5-13(7-15)17-9-21-12-27-17/h4-9,12H,10-11H2,1-3H3,(H,23,26)
• InChIKey: MEYUHGJNTJMVMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-[3-(1,3-oxazol-5-yl)phenyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: 2-tert-butyl-N-[3-(1,3-oxazol-5-yl)phenyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: 2-tert-butyl-N-[3-(1,3-oxazol-5-yl)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.096376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0064192
• LogD (pH = 7.4): 3.0064602
• Log P: 3.0064616
• 摩尔折射率: 102.7503 cm^3
• 极化性: 39.47384 Å^3
• 极化表面积: 84.15 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: 0.91
• LOG S: -2.63
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3