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

• ChemBase编号: 539886
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H20N6O3/c26-17(27)14-1-5-21-16(11-14)15-2-6-22-18(23-15)25-8-3-19(28,4-9-25)12-24-10-7-20-13-24/h1-2,5-7,10-11,13,28H,3-4,8-9,12H2,(H,26,27)
• InChIKey: KXAGSBGQQWTDQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.646982
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.0063574063
• LogD (pH = 7.4): -0.69328535
• Log P: 0.027541447
• 摩尔折射率: 102.1428 cm^3
• 极化性: 39.356045 Å^3
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.86
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 5