2-[2-(3-acetamidopyrrolidin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 724112
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(N2CC(NC(=O)C)CC2)nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H17N5O3/c1-10(22)19-12-4-7-21(9-12)16-18-6-3-13(20-16)14-8-11(15(23)24)2-5-17-14/h2-3,5-6,8,12H,4,7,9H2,1H3,(H,19,22)(H,23,24)
• InChIKey: NAQRGZJUSFTARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-acetamidopyrrolidin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(3-acetamidopyrrolidin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-{2-[3-(acetylamino)pyrrolidin-1-yl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.645476
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2422725
• LogD (pH = 7.4): -2.6817605
• Log P: 0.38339856
• 摩尔折射率: 86.5486 cm^3
• 极化性: 33.61903 Å^3
• 极化表面积: 108.31 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: 6
• 质子供体: 2
• Log P: 0.47
• LOG S: -1.99
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 4