2-[2-(2-methyl-1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 525099
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CC(OCCC1)C
• Canonical SMILES: CC1OCCCN(C1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H18N4O3/c1-11-10-20(7-2-8-23-11)16-18-6-4-13(19-16)14-9-12(15(21)22)3-5-17-14/h3-6,9,11H,2,7-8,10H2,1H3,(H,21,22)
• InChIKey: YKPSTDTZXLXRCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(2-methyl-1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-(2-methyl-1,4-oxazepan-4-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6441891
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.04568632
• LogD (pH = 7.4): -1.3938005
• Log P: 1.674831
• 摩尔折射率: 84.9471 cm^3
• 极化性: 33.08659 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.17
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 3