2-(2-{methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 444408
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: O=C1CCCCN1CCN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C18H21N5O3/c1-22(10-11-23-9-3-2-4-16(23)24)18-20-8-6-14(21-18)15-12-13(17(25)26)5-7-19-15/h5-8,12H,2-4,9-11H2,1H3,(H,25,26)
• InChIKey: FHKHWIIIJNPZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.650364
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.2951851
• LogD (pH = 7.4): -1.7346776
• Log P: 1.3175017
• 摩尔折射率: 96.375 cm^3
• 极化性: 37.29161 Å^3
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.4
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 6