2-{4-[methyl({[2-(1H-pyrazol-1-yl)phenyl]methyl})amino]pyrimidin-5-yl}acetic acid

• ChemBase编号: 778712
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(c(CC(=O)O)cncn1)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: OC(=O)Cc1cncnc1N(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C17H17N5O2/c1-21(17-14(9-16(23)24)10-18-12-19-17)11-13-5-2-3-6-15(13)22-8-4-7-20-22/h2-8,10,12H,9,11H2,1H3,(H,23,24)
• InChIKey: LHCSVJHMCPXFNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[methyl({[2-(1H-pyrazol-1-yl)phenyl]methyl})amino]pyrimidin-5-yl}acetic acid
• IUPAC传统名: {4-[methyl({[2-(pyrazol-1-yl)phenyl]methyl})amino]pyrimidin-5-yl}acetic acid
• 别名: (4-{methyl[2-(1H-pyrazol-1-yl)benzyl]amino}pyrimidin-5-yl)acetic acid

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.4661816
• LogD (pH = 7.4): -1.0081311
• Log P: 0.89388376
• 摩尔折射率: 91.7463 cm^3
• 极化性: 34.21991 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.6612346
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 1.66
• LOG S: -1.84
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5