1-(4-amino-5-cyanopyrimidin-2-yl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 825351
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: n1c(N2CCC(C(=O)O)(Oc3c(nccc3)C)CC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCC(CC1)(Oc1cccnc1C)C(=O)O
• InChI: InChI=1S/C17H18N6O3/c1-11-13(3-2-6-20-11)26-17(15(24)25)4-7-23(8-5-17)16-21-10-12(9-18)14(19)22-16/h2-3,6,10H,4-5,7-8H2,1H3,(H,24,25)(H2,19,21,22)
• InChIKey: GYXORIIXQOQSFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-amino-5-cyanopyrimidin-2-yl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-amino-5-cyanopyrimidin-2-yl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-(4-amino-5-cyanopyrimidin-2-yl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.659226
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.1511824
• LogD (pH = 7.4): -2.435
• Log P: -1.0165768
• 摩尔折射率: 94.3756 cm^3
• 极化性: 34.7133 Å^3
• 极化表面积: 138.25 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: 7
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.46
• 极化表面积: 138.25 Å^2
• 可自由旋转的化学键: 4