6-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 720322
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1Cc2c([nH]nc2CC)CC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H19N5O3/c1-4-10-9-8-20(6-5-11(9)17-16-10)14(22)12-7-13(21)19(3)15(23)18(12)2/h7H,4-6,8H2,1-3H3,(H,16,17)
• InChIKey: MIKORCYMNWQTDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 14.468809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5487746
• LogD (pH = 7.4): -0.5481594
• Log P: -0.54815155
• 摩尔折射率: 85.4995 cm^3
• 极化性: 31.170313 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.78
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 2