6-(2-methylpropyl)-4-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 858066
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc(=O)[nH]c(c2)CC(C)C)C1)c1ccccc1
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1)C
• InChI: InChI=1S/C21H23N5O2/c1-13(2)10-15-11-18(23-21(28)22-15)20(27)26-9-8-17-16(12-26)19(25-24-17)14-6-4-3-5-7-14/h3-7,11,13H,8-10,12H2,1-2H3,(H,24,25)(H,22,23,28)
• InChIKey: HGUZXAFLKWZEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylpropyl)-4-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-(2-methylpropyl)-6-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3H-pyrimidin-2-one
• 别名: 6-isobutyl-4-[(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.627768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4586544
• LogD (pH = 7.4): 2.456505
• Log P: 2.4587762
• 摩尔折射率: 108.8202 cm^3
• 极化性: 41.621048 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.91
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4