N-(8-chloroquinolin-5-yl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 515749
• 分子式: C20H20ClN5O
• 平均质量: 381.8587
• 单一同位素质量: 381.13563797
• SMILES: N1(C(=O)Nc2c3c(nccc3)c(cc2)Cl)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1ccc(c2c1cccn2)Cl)C
• InChI: InChI=1S/C20H20ClN5O/c1-12(2)8-18-23-9-13-10-26(11-17(13)24-18)20(27)25-16-6-5-15(21)19-14(16)4-3-7-22-19/h3-7,9,12H,8,10-11H2,1-2H3,(H,25,27)
• InChIKey: VTFFQPHXLMWAFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(8-chloroquinolin-5-yl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(8-chloroquinolin-5-yl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: N-(8-chloroquinolin-5-yl)-2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.598255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8229864
• LogD (pH = 7.4): 3.8235898
• Log P: 3.8236003
• 摩尔折射率: 105.8274 cm^3
• 极化性: 41.043476 Å^3
• 极化表面积: 71.01 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: 1.62
• LOG S: -3.37
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3