1-[3-(pyridin-3-yl)propanoyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 730585
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: C1(N(C(=O)CCc2cnccc2)CCN(c2ncccn2)C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)CCc1cccnc1)c1ncccn1
• InChI: InChI=1S/C17H19N5O3/c23-15(5-4-13-3-1-6-18-11-13)22-10-9-21(12-14(22)16(24)25)17-19-7-2-8-20-17/h1-3,6-8,11,14H,4-5,9-10,12H2,(H,24,25)
• InChIKey: CJGUEPJQGKFQDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-3-yl)propanoyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-[3-(pyridin-3-yl)propanoyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-(3-pyridin-3-ylpropanoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.75742
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0930732
• LogD (pH = 7.4): -2.5799487
• Log P: -0.5587902
• 摩尔折射率: 90.4141 cm^3
• 极化性: 34.159016 Å^3
• 极化表面积: 99.52 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: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.08
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 5