5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-4-methyl-2-(propan-2-yl)pyrimidine

• ChemBase编号: 818755
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1Cc2n(cnc2)CC1
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C15H19N5O/c1-10(2)14-17-7-13(11(3)18-14)15(21)19-4-5-20-9-16-6-12(20)8-19/h6-7,9-10H,4-5,8H2,1-3H3
• InChIKey: UUSUKICCXKDCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-4-methyl-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 5-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-isopropyl-4-methylpyrimidine
• 别名: 7-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-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): 0.10063114
• LogD (pH = 7.4): 0.6325965
• Log P: 0.66766864
• 摩尔折射率: 80.384 cm^3
• 极化性: 29.80631 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: -0.79
• LOG S: -1.92
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2