N-[4-(ethylcarbamoyl)phenyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 569770
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C(=O)(N1CCN(c2cc(ncn2)CC)CC1)Nc1ccc(C(=O)NCC)cc1
• Canonical SMILES: CCNC(=O)c1ccc(cc1)NC(=O)N1CCN(CC1)c1ncnc(c1)CC
• InChI: InChI=1S/C20H26N6O2/c1-3-16-13-18(23-14-22-16)25-9-11-26(12-10-25)20(28)24-17-7-5-15(6-8-17)19(27)21-4-2/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,21,27)(H,24,28)
• InChIKey: ASEXWOLXMTWSCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(ethylcarbamoyl)phenyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[4-(ethylcarbamoyl)phenyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide
• 别名: N-{4-[(ethylamino)carbonyl]phenyl}-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.821933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5460798
• LogD (pH = 7.4): 1.986911
• Log P: 1.9969801
• 摩尔折射率: 110.8596 cm^3
• 极化性: 40.2195 Å^3
• 极化表面积: 90.46 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: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.81
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5