2-(ethylamino)-N-methyl-N-[(4-phenoxyphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 559556
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(c1cnc(nc1)NCC)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C21H22N4O2/c1-3-22-21-23-13-17(14-24-21)20(26)25(2)15-16-9-11-19(12-10-16)27-18-7-5-4-6-8-18/h4-14H,3,15H2,1-2H3,(H,22,23,24)
• InChIKey: WKBDBFROXKYUHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-methyl-N-[(4-phenoxyphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-methyl-N-[(4-phenoxyphenyl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-methyl-N-(4-phenoxybenzyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.321114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.080773
• LogD (pH = 7.4): 3.0808592
• Log P: 3.0808604
• 摩尔折射率: 107.3359 cm^3
• 极化性: 39.797077 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.17
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7