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

• ChemBase编号: 387645
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(n(ccn1)CCC)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: CCCn1ccnc1CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H18N6O2/c1-2-8-23-9-7-19-15(23)11-21-17-20-6-4-13(22-17)14-10-12(16(24)25)3-5-18-14/h3-7,9-10H,2,8,11H2,1H3,(H,24,25)(H,20,21,22)
• InChIKey: SBVLEDHVNUSMDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.661924
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.46052402
• LogD (pH = 7.4): -0.7613963
• Log P: 0.53692245
• 摩尔折射率: 93.4173 cm^3
• 极化性: 35.762463 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.93
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7