2,4-dimethoxy-6-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrimidine

• ChemBase编号: 338567
• 分子式: C13H15N5O3
• 平均质量: 289.2899
• 单一同位素质量: 289.11748937
• SMILES: N1(C(=O)c2nc(nc(c2)OC)OC)Cc2c([nH]nc2)CC1
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C13H15N5O3/c1-20-11-5-10(15-13(16-11)21-2)12(19)18-4-3-9-8(7-18)6-14-17-9/h5-6H,3-4,7H2,1-2H3,(H,14,17)
• InChIKey: BPRWDFMOMUNUTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-6-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrimidine
• IUPAC传统名: 2,4-dimethoxy-6-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrimidine
• 别名: 5-[(2,6-dimethoxy-4-pyrimidinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.975734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.45123455
• LogD (pH = 7.4): 0.45132226
• Log P: 0.4513245
• 摩尔折射率: 76.0055 cm^3
• 极化性: 27.73205 Å^3
• 极化表面积: 93.23 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: 1
• Log P: 0.73
• LOG S: -2.81
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 1