1-(2,6-diaminopyrimidin-4-yl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 513642
• 分子式: C17H20FN5O3
• 平均质量: 361.3708032
• 单一同位素质量: 361.15501775
• SMILES: n1c(N2CCC(Oc3c(cc(cc3)F)C)(C(=O)O)CC2)cc(nc1N)N
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)c1cc(N)nc(n1)N)C(=O)O
• InChI: InChI=1S/C17H20FN5O3/c1-10-8-11(18)2-3-12(10)26-17(15(24)25)4-6-23(7-5-17)14-9-13(19)21-16(20)22-14/h2-3,8-9H,4-7H2,1H3,(H,24,25)(H4,19,20,21,22)
• InChIKey: ZFXKPSDSJAMAQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-diaminopyrimidin-4-yl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,6-diaminopyrimidin-4-yl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(2,6-diaminopyrimidin-4-yl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4815092
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.1836651
• LogD (pH = 7.4): -0.23535737
• Log P: 0.19575927
• 摩尔折射率: 96.4909 cm^3
• 极化性: 34.61168 Å^3
• 极化表面积: 127.59 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: 5
• 质子供体: 3
• Log P: 1.81
• LOG S: -2.99
• 极化表面积: 127.59 Å^2
• 可自由旋转的化学键: 4