2-(2-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 585747
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c12n(nc(c1)C)CCCN(c1nc(c3cc(C(=O)O)ccn3)ccn1)C2
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H18N6O2/c1-12-9-14-11-23(7-2-8-24(14)22-12)18-20-6-4-15(21-18)16-10-13(17(25)26)3-5-19-16/h3-6,9-10H,2,7-8,11H2,1H3,(H,25,26)
• InChIKey: VGGRLVREUQLRRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-[2-(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6934059
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.12101179
• LogD (pH = 7.4): -1.5597312
• Log P: 1.3241862
• 摩尔折射率: 107.4698 cm^3
• 极化性: 36.790916 Å^3
• 极化表面积: 97.03 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: 2.01
• LOG S: -3.47
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3