N-[3-(dimethylcarbamoyl)-4-methoxyphenyl]-4-(pyrimidin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 750851
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(C(=O)N(C)C)cc(NC(=O)N2CCN(c3ncccn3)CC2)ccc1OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N6O3/c1-23(2)17(26)15-13-14(5-6-16(15)28-3)22-19(27)25-11-9-24(10-12-25)18-20-7-4-8-21-18/h4-8,13H,9-12H2,1-3H3,(H,22,27)
• InChIKey: AMHPPFJLLDJGLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylcarbamoyl)-4-methoxyphenyl]-4-(pyrimidin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(dimethylcarbamoyl)-4-methoxyphenyl]-4-(pyrimidin-2-yl)piperazine-1-carboxamide
• 别名: N-{3-[(dimethylamino)carbonyl]-4-methoxyphenyl}-4-pyrimidin-2-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.640815
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9564799
• LogD (pH = 7.4): 0.9585724
• Log P: 0.9585994
• 摩尔折射率: 107.885 cm^3
• 极化性: 39.170364 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.59
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4