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

• ChemBase编号: 712386
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(=O)[nH]c(=O)[nH]1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1cc(CN2CCc3c(C2)c(n[nH]3)c2ccc3c(c2)OCO3)[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H17N5O4/c24-16-6-11(19-18(25)20-16)7-23-4-3-13-12(8-23)17(22-21-13)10-1-2-14-15(5-10)27-9-26-14/h1-2,5-6H,3-4,7-9H2,(H,21,22)(H2,19,20,24,25)
• InChIKey: BZOONVKCZXXYNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.688942
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7921749
• LogD (pH = 7.4): 0.34480175
• Log P: 0.4247727
• 摩尔折射率: 97.1875 cm^3
• 极化性: 37.46957 Å^3
• 极化表面积: 108.58 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: 3
• Log P: 1.67
• LOG S: -3.31
• 极化表面积: 116.1 Å^2
• 可自由旋转的化学键: 3