2-(ethylamino)-N-(furan-2-ylmethyl)-N-(2-phenylethyl)pyrimidine-5-carboxamide

• ChemBase编号: 348005
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(=O)(N(Cc1occc1)CCc1ccccc1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1ccco1)CCc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-2-21-20-22-13-17(14-23-20)19(25)24(15-18-9-6-12-26-18)11-10-16-7-4-3-5-8-16/h3-9,12-14H,2,10-11,15H2,1H3,(H,21,22,23)
• InChIKey: QZJBFEXJGLPUDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-(furan-2-ylmethyl)-N-(2-phenylethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-(furan-2-ylmethyl)-N-(2-phenylethyl)pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-(2-furylmethyl)-N-(2-phenylethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.316325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6538672
• LogD (pH = 7.4): 2.653953
• Log P: 2.653954
• 摩尔折射率: 102.8536 cm^3
• 极化性: 37.77287 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.57
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8