2-(2-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 788217
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: C1(=O)N(CC(C1)Nc1nc(c2cc(C(=O)O)ccn2)ccn1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H19N5O4/c1-26-7-6-22-10-12(9-15(22)23)20-17-19-5-3-13(21-17)14-8-11(16(24)25)2-4-18-14/h2-5,8,12H,6-7,9-10H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: XIXTWKQDIRYNBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.668159
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.6507332
• LogD (pH = 7.4): -3.090243
• Log P: -0.08302973
• 摩尔折射率: 93.4979 cm^3
• 极化性: 36.17443 Å^3
• 极化表面积: 117.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.0
• 极化表面积: 117.54 Å^2
• 可自由旋转的化学键: 7