2-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 399942
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(c2nc(c3cc(C(=O)O)ccn3)ccn2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C19H23N5O2/c1-13-4-2-3-9-24(13)15-11-23(12-15)19-21-8-6-16(22-19)17-10-14(18(25)26)5-7-20-17/h5-8,10,13,15H,2-4,9,11-12H2,1H3,(H,25,26)
• InChIKey: CVIIDTZEPGYMCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5914145
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.13862121
• LogD (pH = 7.4): 0.09285607
• Log P: 0.14015383
• 摩尔折射率: 98.8695 cm^3
• 极化性: 38.706726 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.29
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4