N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-oxopiperazine-2-carboxamide

• ChemBase编号: 767918
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: N1C(C(=O)Nc2cc(c3nc(ncc3)C)ccc2)CNCC1=O
• Canonical SMILES: O=C1CNCC(N1)C(=O)Nc1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C16H17N5O2/c1-10-18-6-5-13(19-10)11-3-2-4-12(7-11)20-16(23)14-8-17-9-15(22)21-14/h2-7,14,17H,8-9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: VBOATOIKDJJGBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-oxopiperazine-2-carboxamide
• IUPAC传统名: N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-oxopiperazine-2-carboxamide
• 别名: N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-oxopiperazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.644136
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.51875067
• LogD (pH = 7.4): 0.34373334
• Log P: 0.3803501
• 摩尔折射率: 85.688 cm^3
• 极化性: 33.66084 Å^3
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.3
• LOG S: -1.67
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 3