1-methyl-5-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 317241
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nc(nc1)N1CCCCC1)C)C2)C)C(=O)O
• Canonical SMILES: O=C(c1cnc(nc1C)N1CCCCC1)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C19H24N6O3/c1-12-13(10-20-19(21-12)24-7-4-3-5-8-24)17(26)25-9-6-15-14(11-25)16(18(27)28)22-23(15)2/h10H,3-9,11H2,1-2H3,(H,27,28)
• InChIKey: PLASOSVZTXIXSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-[(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2955098
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2955295
• LogD (pH = 7.4): -2.412932
• Log P: 0.604319
• 摩尔折射率: 116.3999 cm^3
• 极化性: 38.148514 Å^3
• 极化表面积: 104.45 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: 0.6
• LOG S: -2.52
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 3