N-[3-(carbamoylmethyl)phenyl]-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 450415
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(N2CCN(C(=O)Nc3cc(CC(=O)N)ccc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: NC(=O)Cc1cccc(c1)NC(=O)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C19H24N6O2/c1-13-10-14(2)22-18(21-13)24-6-8-25(9-7-24)19(27)23-16-5-3-4-15(11-16)12-17(20)26/h3-5,10-11H,6-9,12H2,1-2H3,(H2,20,26)(H,23,27)
• InChIKey: QCNFDHWDROUDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(carbamoylmethyl)phenyl]-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(carbamoylmethyl)phenyl]-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide
• 别名: N-[3-(2-amino-2-oxoethyl)phenyl]-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.337202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.80035347
• LogD (pH = 7.4): 0.91022146
• Log P: 0.9118242
• 摩尔折射率: 104.8628 cm^3
• 极化性: 38.522915 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.48
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 4