2-(2-{[(1-ethyl-1H-indazol-3-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 431453
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1n(c2c(c1CNc1nc(c3cc(C(=O)O)ccn3)ccn1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C20H18N6O2/c1-2-26-18-6-4-3-5-14(18)17(25-26)12-23-20-22-10-8-15(24-20)16-11-13(19(27)28)7-9-21-16/h3-11H,2,12H2,1H3,(H,27,28)(H,22,23,24)
• InChIKey: KBLGUUFMYWHLKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1-ethyl-1H-indazol-3-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(1-ethylindazol-3-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[(1-ethyl-1H-indazol-3-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.666417
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7620637
• LogD (pH = 7.4): -0.6774404
• Log P: 2.3334773
• 摩尔折射率: 116.4237 cm^3
• 极化性: 41.414646 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.19
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6