1-{2-amino-6-[(4-methylphenyl)sulfanyl]pyrimidin-4-yl}-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 356104
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: n1c(N2CCC(C(=O)O)(CC2)O)cc(nc1N)Sc1ccc(cc1)C
• Canonical SMILES: Nc1nc(Sc2ccc(cc2)C)cc(n1)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C17H20N4O3S/c1-11-2-4-12(5-3-11)25-14-10-13(19-16(18)20-14)21-8-6-17(24,7-9-21)15(22)23/h2-5,10,24H,6-9H2,1H3,(H,22,23)(H2,18,19,20)
• InChIKey: ZPFCUJUFZZXVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-6-[(4-methylphenyl)sulfanyl]pyrimidin-4-yl}-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-amino-6-[(4-methylphenyl)sulfanyl]pyrimidin-4-yl}-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-{2-amino-6-[(4-methylphenyl)thio]pyrimidin-4-yl}-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0768762
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.70533866
• LogD (pH = 7.4): -0.029387712
• Log P: 0.7297213
• 摩尔折射率: 99.9983 cm^3
• 极化性: 36.711006 Å^3
• 极化表面积: 112.57 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: 2.48
• LOG S: -3.55
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 4