2-{2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 681822
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(N2CC(C(=O)NCC)CC2)nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H19N5O3/c1-2-18-15(23)12-5-8-22(10-12)17-20-7-4-13(21-17)14-9-11(16(24)25)3-6-19-14/h3-4,6-7,9,12H,2,5,8,10H2,1H3,(H,18,23)(H,24,25)
• InChIKey: GXYYSOBBSCYBHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.646535
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.65433735
• LogD (pH = 7.4): -2.0938263
• Log P: 0.968499
• 摩尔折射率: 91.6828 cm^3
• 极化性: 35.45482 Å^3
• 极化表面积: 108.31 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: 6
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.54
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 5