2-{2-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 558785
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(Cn2cncc2)CC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C19H20N6O2/c26-18(27)15-1-5-21-17(11-15)16-2-6-22-19(23-16)25-8-3-14(4-9-25)12-24-10-7-20-13-24/h1-2,5-7,10-11,13-14H,3-4,8-9,12H2,(H,26,27)
• InChIKey: CJGDSPHLPIAZHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.234188
• LogD (pH = 7.4): 0.5492464
• Log P: 1.2547083
• 摩尔折射率: 100.7789 cm^3
• 极化性: 38.7182 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.6472375
• 质子受体: 7
• 质子供体: 1

Provided by Chembridge

• Log P: 1.97
• LOG S: -3.54
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1