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

• ChemBase编号: 489143
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(N2CCC(C(=O)O)(CC2)Oc2cnc(cc2)C)cc(nc1N)C
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)c1cc(C)nc(n1)N)C(=O)O
• InChI: InChI=1S/C17H21N5O3/c1-11-3-4-13(10-19-11)25-17(15(23)24)5-7-22(8-6-17)14-9-12(2)20-16(18)21-14/h3-4,9-10H,5-8H2,1-2H3,(H,23,24)(H2,18,20,21)
• InChIKey: KYRRVYUOESJYPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.24572
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.3684642
• LogD (pH = 7.4): -1.2477627
• Log P: -1.2036705
• 摩尔折射率: 93.2455 cm^3
• 极化性: 34.607475 Å^3
• 极化表面积: 114.46 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: 2
• Log P: 1.5
• LOG S: -2.59
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 4