4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-6-methyl-2-propylpyrimidine

• ChemBase编号: 486721
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(N2Cc3n(cnc3)CC2)nc(nc(c1)C)CCC
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C14H19N5/c1-3-4-13-16-11(2)7-14(17-13)18-5-6-19-10-15-8-12(19)9-18/h7-8,10H,3-6,9H2,1-2H3
• InChIKey: WRMWLWZHAVDVQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-6-methyl-2-propylpyrimidine
• IUPAC传统名: 4-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-6-methyl-2-propylpyrimidine
• 别名: 7-(6-methyl-2-propylpyrimidin-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3397345
• LogD (pH = 7.4): 2.0102484
• Log P: 2.1311793
• 摩尔折射率: 76.2808 cm^3
• 极化性: 28.00591 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.88
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3