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

• ChemBase编号: 543901
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: N1(C(=O)Nc2ccc(c3ncsc3)cc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1ccc(cc1)c1ncsc1)C
• InChI: InChI=1S/C20H21N5OS/c1-13(2)7-19-21-8-15-9-25(10-17(15)24-19)20(26)23-16-5-3-14(4-6-16)18-11-27-12-22-18/h3-6,8,11-13H,7,9-10H2,1-2H3,(H,23,26)
• InChIKey: OSPLRTJWGZWFOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.006269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7034314
• LogD (pH = 7.4): 3.7035732
• Log P: 3.703576
• 摩尔折射率: 107.0739 cm^3
• 极化性: 41.25961 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.24
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4