2-{2-[(1,4-dioxan-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 782383
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCC1OCCOC1
• Canonical SMILES: OC(=O)c1cc(ncc1)c1ccnc(n1)NCC1COCCO1
• InChI: InChI=1S/C15H16N4O4/c20-14(21)10-1-3-16-13(7-10)12-2-4-17-15(19-12)18-8-11-9-22-5-6-23-11/h1-4,7,11H,5-6,8-9H2,(H,20,21)(H,17,18,19)
• InChIKey: UGXNHTPPLYTCBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6725404
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.0530751
• LogD (pH = 7.4): -2.492589
• Log P: 0.5040549
• 摩尔折射率: 82.1418 cm^3
• 极化性: 31.967962 Å^3
• 极化表面积: 106.46 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: 7
• 质子供体: 2
• Log P: 0.33
• LOG S: -1.79
• 极化表面积: 106.46 Å^2
• 可自由旋转的化学键: 5