5-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 581035
• 分子式: C19H17N7O3
• 平均质量: 391.38338
• 单一同位素质量: 391.13928744
• SMILES: c1(c2nn3c(c2)CN(C(=O)c2c(=O)[nH]c(=O)[nH]c2)CC3)nc2c(n1C)cccc2
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)C(=O)N1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H17N7O3/c1-24-15-5-3-2-4-13(15)21-16(24)14-8-11-10-25(6-7-26(11)23-14)18(28)12-9-20-19(29)22-17(12)27/h2-5,8-9H,6-7,10H2,1H3,(H2,20,22,27,29)
• InChIKey: DWOAOTMNPSJMPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(1-methyl-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[2-(1-methyl-1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.973666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18342692
• LogD (pH = 7.4): 0.18228944
• Log P: 0.19372578
• 摩尔折射率: 123.6205 cm^3
• 极化性: 40.170555 Å^3
• 极化表面积: 114.15 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: 0.61
• LOG S: -2.57
• 极化表面积: 121.67 Å^2
• 可自由旋转的化学键: 2