5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-1,7-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase编号: 448485
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)N1Cc3n(cnc3)CC1)cc(n2)C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCn3c(C2)cnc3)c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C16H16N6O3/c1-9-5-11(12-13(18-9)20(2)16(25)19-14(12)23)15(24)21-3-4-22-8-17-6-10(22)7-21/h5-6,8H,3-4,7H2,1-2H3,(H,19,23,25)
• InChIKey: LSLSZEIGXVFGPT-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}-1,7-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC传统名: 5-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-1,7-dimethyl-3H-pyrido[2,3-d]pyrimidine-2,4-dione
• 别名: 5-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-1,7-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 105.88 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 5
• 质子供体: 1
• Log P: -3.85
• LOG S: 0.3

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 8.957105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4779408
• LogD (pH = 7.4): -1.0482651
• Log P: -1.0046833
• 摩尔折射率: 88.8845 cm^3
• 极化性: 32.35851 Å^3
• 极化表面积: 100.43 Å^2