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

• ChemBase编号: 646213
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCC1OCCC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCC1CCCO1
• InChI: InChI=1S/C15H16N4O3/c20-14(21)10-3-5-16-13(8-10)12-4-6-17-15(19-12)18-9-11-2-1-7-22-11/h3-6,8,11H,1-2,7,9H2,(H,20,21)(H,17,18,19)
• InChIKey: HREHQMNMPOJPNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6726952
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.42877573
• LogD (pH = 7.4): -1.86829
• Log P: 1.127984
• 摩尔折射率: 80.6083 cm^3
• 极化性: 31.24967 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.93
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 5