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

• ChemBase编号: 769072
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCCn1c(ncc1)C
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCCn1ccnc1C
• InChI: InChI=1S/C17H18N6O2/c1-12-18-8-10-23(12)9-2-5-20-17-21-7-4-14(22-17)15-11-13(16(24)25)3-6-19-15/h3-4,6-8,10-11H,2,5,9H2,1H3,(H,24,25)(H,20,21,22)
• InChIKey: WNOIHPCDMLGSOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.36
• 极化表面积: 105.82 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.677192
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.15568691
• LogD (pH = 7.4): -0.47628307
• Log P: -0.17015584
• 摩尔折射率: 93.6002 cm^3
• 极化性: 35.68871 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7