5-methyl-1-{2-[3-(5-methyl-1,2-oxazol-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 518153
• 分子式: C17H18N6O4
• 平均质量: 370.36262
• 单一同位素质量: 370.13895309
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cn1c(=O)[nH]c(=O)c(c1)C)c1noc(c1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1noc(c1)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H18N6O4/c1-9-6-23(17(26)18-16(9)25)8-14(24)22-4-3-12-11(7-22)15(20-19-12)13-5-10(2)27-21-13/h5-6H,3-4,7-8H2,1-2H3,(H,19,20)(H,18,25,26)
• InChIKey: JZVPLXGWWGPPBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-[3-(5-methyl-1,2-oxazol-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{2-[3-(5-methyl-1,2-oxazol-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{2-[3-(5-methylisoxazol-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.971472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37481296
• LogD (pH = 7.4): -0.37594298
• Log P: -0.37479362
• 摩尔折射率: 95.5047 cm^3
• 极化性: 36.28136 Å^3
• 极化表面积: 124.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.71
• 极化表面积: 129.88 Å^2
• 可自由旋转的化学键: 3