2-{2-[4-(oxolane-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 533621
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccc(n1)c1nccc(c1)C(=O)O)C1CCCO1
• InChI: InChI=1S/C19H21N5O4/c25-17(16-2-1-11-28-16)23-7-9-24(10-8-23)19-21-6-4-14(22-19)15-12-13(18(26)27)3-5-20-15/h3-6,12,16H,1-2,7-11H2,(H,26,27)
• InChIKey: QKXJTKTWOUDPJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(oxolane-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[4-(oxolane-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6442788
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.6947011
• LogD (pH = 7.4): -2.134188
• Log P: 0.93420136
• 摩尔折射率: 100.6494 cm^3
• 极化性: 39.12353 Å^3
• 极化表面积: 108.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.51
• 极化表面积: 108.75 Å^2
• 可自由旋转的化学键: 4