2-(2-{9-oxa-2-azaspiro[5.5]undecan-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 567510
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CC2(CCC1)CCOCC2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C19H22N4O3/c24-17(25)14-2-7-20-16(12-14)15-3-8-21-18(22-15)23-9-1-4-19(13-23)5-10-26-11-6-19/h2-3,7-8,12H,1,4-6,9-11,13H2,(H,24,25)
• InChIKey: HOAXNXHDKOSHIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{9-oxa-2-azaspiro[5.5]undecan-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{9-oxa-2-azaspiro[5.5]undecan-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-[2-(9-oxa-2-azaspiro[5.5]undec-2-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6468275
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.55849785
• LogD (pH = 7.4): -0.8809914
• Log P: 2.1805568
• 摩尔折射率: 97.1494 cm^3
• 极化性: 37.878178 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: 2.55
• LOG S: -3.96
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 3