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

• ChemBase编号: 551840
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)CCn1ccnc1C
• InChI: InChI=1S/C17H18N6O2/c1-12-18-7-8-23(12)10-9-22(2)17-20-6-4-14(21-17)15-11-13(16(24)25)3-5-19-15/h3-8,11H,9-10H2,1-2H3,(H,24,25)
• InChIKey: IUHZSOLQHWBIEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6498888
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.41990456
• LogD (pH = 7.4): 0.094285175
• Log P: 0.42980054
• 摩尔折射率: 92.9696 cm^3
• 极化性: 35.688286 Å^3
• 极化表面积: 97.03 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: 1
• Log P: 1.59
• LOG S: -3.02
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6