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

• ChemBase编号: 768088
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n1c(N2CCN(CC(=O)O)CC2)cc(nc1N)Sc1ccc(cc1)C
• Canonical SMILES: OC(=O)CN1CCN(CC1)c1cc(Sc2ccc(cc2)C)nc(n1)N
• InChI: InChI=1S/C17H21N5O2S/c1-12-2-4-13(5-3-12)25-15-10-14(19-17(18)20-15)22-8-6-21(7-9-22)11-16(23)24/h2-5,10H,6-9,11H2,1H3,(H,23,24)(H2,18,19,20)
• InChIKey: WUDFWKJXQHSQOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.73561335
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.43160588
• LogD (pH = 7.4): 0.42084962
• Log P: 0.39797854
• 摩尔折射率: 102.2843 cm^3
• 极化性: 37.593567 Å^3
• 极化表面积: 95.58 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: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -4.41
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5