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

• ChemBase编号: 625550
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H21N5O2/c1-2-22-9-3-4-13(22)11-20-17-19-8-6-14(21-17)15-10-12(16(23)24)5-7-18-15/h5-8,10,13H,2-4,9,11H2,1H3,(H,23,24)(H,19,20,21)
• InChIKey: OGBHDASLWPZGFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5939515
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8333688
• LogD (pH = 7.4): -0.8380441
• Log P: -0.8305794
• 摩尔折射率: 92.3325 cm^3
• 极化性: 35.752583 Å^3
• 极化表面积: 91.24 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: 2
• Log P: 1.6
• LOG S: -2.95
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6