N-cyclopropyl-1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]piperazine-2-carboxamide

• ChemBase编号: 489903
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCc1c(C)nc(nc1C)O)NC1CC1
• InChI: InChI=1S/C17H25N5O3/c1-10-13(11(2)20-17(25)19-10)5-6-15(23)22-8-7-18-9-14(22)16(24)21-12-3-4-12/h12,14,18H,3-9H2,1-2H3,(H,21,24)(H,19,20,25)
• InChIKey: UWBYQBATCYQCTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[3-(2-hydroxy-4,6-dimethyl-5-pyrimidinyl)propanoyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.35272
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1260962
• LogD (pH = 7.4): -0.7199441
• Log P: -0.55326784
• 摩尔折射率: 91.8718 cm^3
• 极化性: 35.47897 Å^3
• 极化表面积: 107.45 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: 3
• Log P: -1.94
• LOG S: -1.39
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 5