4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidine

• ChemBase编号: 595675
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1Cc2n(cnc2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc2CCCc2c(n1)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C19H19N5/c1-2-5-14(6-3-1)18-21-17-8-4-7-16(17)19(22-18)23-9-10-24-13-20-11-15(24)12-23/h1-3,5-6,11,13H,4,7-10,12H2
• InChIKey: YJPLJCUMNIDGHR-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}-2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidine
• IUPAC传统名: 4-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidine
• 别名: 7-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-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): 2.6588256
• LogD (pH = 7.4): 3.541541
• Log P: 3.5836523
• 摩尔折射率: 105.7055 cm^3
• 极化性: 35.7124 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.31
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2