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

• ChemBase编号: 759452
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(N2CCC(Oc3c(nc(cc3)C)C)(C(=O)O)CC2)cc(nc1N)C
• Canonical SMILES: Cc1ccc(c(n1)C)OC1(CCN(CC1)c1cc(C)nc(n1)N)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c1-11-4-5-14(13(3)20-11)26-18(16(24)25)6-8-23(9-7-18)15-10-12(2)21-17(19)22-15/h4-5,10H,6-9H2,1-3H3,(H,24,25)(H2,19,21,22)
• InChIKey: SZVQAZDJKGEJMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.349896
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.7713995
• LogD (pH = 7.4): -1.1346693
• Log P: -1.1217439
• 摩尔折射率: 97.837 cm^3
• 极化性: 36.366447 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: 1.96
• LOG S: -3.08
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 4