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

• ChemBase编号: 530354
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C17H20N4O3/c1-21(10-17(11-22)5-2-6-17)16-19-8-4-13(20-16)14-9-12(15(23)24)3-7-18-14/h3-4,7-9,22H,2,5-6,10-11H2,1H3,(H,23,24)
• InChIKey: XQJRMZIWRFJWRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.651249
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.11008774
• LogD (pH = 7.4): -1.3294057
• Log P: 1.7204624
• 摩尔折射率: 89.3042 cm^3
• 极化性: 34.85324 Å^3
• 极化表面积: 99.44 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: 1.93
• LOG S: -3.24
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 6