7-{7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 394808
• 分子式: C15H15N7O3
• 平均质量: 341.3247
• 单一同位素质量: 341.12363738
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: O=C(c1cnc2n(c1C)[nH]c(=O)c2)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C15H15N7O3/c1-8-9(5-17-11-4-13(23)19-22(8)11)15(25)20-2-3-21-10(14(16)24)6-18-12(21)7-20/h4-6H,2-3,7H2,1H3,(H2,16,24)(H,19,23)
• InChIKey: OOXVJHLLXPRYIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-{7-methyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(7-methyl-2-oxo-1,2-dihydropyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.247045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6875627
• LogD (pH = 7.4): -2.7093565
• Log P: -2.6581542
• 摩尔折射率: 98.2638 cm^3
• 极化性: 32.012146 Å^3
• 极化表面积: 125.92 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: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.67
• 极化表面积: 131.38 Å^2
• 可自由旋转的化学键: 2