1-(cyclopropylmethyl)-5-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 772929
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c12c(nn(c1CCN(C(=O)c1n3c(nc1C)nccc3)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1c(C)nc2n1cccn2)CC1CC1
• InChI: InChI=1S/C19H20N6O3/c1-11-16(24-7-2-6-20-19(24)21-11)17(26)23-8-5-14-13(10-23)15(18(27)28)22-25(14)9-12-3-4-12/h2,6-7,12H,3-5,8-10H2,1H3,(H,27,28)
• InChIKey: AWXPWVYNTBZBHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(2-methylimidazo[1,2-a]pyrimidin-3-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: 3.1499076
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.476816
• LogD (pH = 7.4): -3.5924737
• Log P: -0.35415038
• 摩尔折射率: 113.7701 cm^3
• 极化性: 37.208607 Å^3
• 极化表面积: 105.62 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: 6
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.27
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 4