4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methyl-5-propylpyrimidine

• ChemBase编号: 498048
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: N1(c2nc(ncc2CCC)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCCc1cnc(nc1N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C18H25N5/c1-6-7-13-8-19-12(2)21-16(13)23-10-14-9-20-17(18(3,4)5)22-15(14)11-23/h8-9H,6-7,10-11H2,1-5H3
• InChIKey: ZOVJLYWUYOBWKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methyl-5-propylpyrimidine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methyl-5-propylpyrimidine
• 别名: 2-tert-butyl-6-(2-methyl-5-propylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1454062
• LogD (pH = 7.4): 4.7124596
• Log P: 4.7283416
• 摩尔折射率: 93.9681 cm^3
• 极化性: 34.925655 Å^3
• 极化表面积: 54.8 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: 0
• Log P: 2.23
• LOG S: -3.38
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4