2-ethyl-N-[3-(2-methoxyphenyl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 724583
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)NCCCc2c(OC)cccc2)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCCc1ccccc1OC
• InChI: InChI=1S/C17H21N3O2/c1-3-16-19-11-14(12-20-16)17(21)18-10-6-8-13-7-4-5-9-15(13)22-2/h4-5,7,9,11-12H,3,6,8,10H2,1-2H3,(H,18,21)
• InChIKey: QWMPBGGXMQISCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[3-(2-methoxyphenyl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[3-(2-methoxyphenyl)propyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[3-(2-methoxyphenyl)propyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.202957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.441235
• LogD (pH = 7.4): 2.441247
• Log P: 2.4412477
• 摩尔折射率: 86.3805 cm^3
• 极化性: 32.61676 Å^3
• 极化表面积: 64.11 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: 2.2
• LOG S: -3.26
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7