1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 731283
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1c(N2CCC(C(=O)O)(Oc3c(nccc3)C)CC2)cc(nc1N)NC
• Canonical SMILES: CNc1cc(nc(n1)N)N1CCC(CC1)(Oc1cccnc1C)C(=O)O
• InChI: InChI=1S/C17H22N6O3/c1-11-12(4-3-7-20-11)26-17(15(24)25)5-8-23(9-6-17)14-10-13(19-2)21-16(18)22-14/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,24,25)(H3,18,19,21,22)
• InChIKey: QPNARZLFZKKXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1435714
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -1.5785094
• LogD (pH = 7.4): -1.6838988
• Log P: -1.392958
• 摩尔折射率: 99.1613 cm^3
• 极化性: 35.83788 Å^3
• 极化表面积: 126.49 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: 3
• Log P: 2.53
• LOG S: -3.58
• 极化表面积: 126.49 Å^2
• 可自由旋转的化学键: 5