2-(ethylamino)-N-(furan-3-ylmethyl)-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 666337
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: C(=O)(c1cnc(nc1)NCC)N(Cc1cocc1)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C13H16N4O2/c1-3-14-13-15-6-11(7-16-13)12(18)17(2)8-10-4-5-19-9-10/h4-7,9H,3,8H2,1-2H3,(H,14,15,16)
• InChIKey: FJLPMJBWLBLHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-(furan-3-ylmethyl)-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-(furan-3-ylmethyl)-N-methylpyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-(3-furylmethyl)-N-methyl-5-pyrimidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: -0.1
• LOG S: -2.32
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.7207314
• LogD (pH = 7.4): 0.7208175
• Log P: 0.72081864
• 摩尔折射率: 73.6085 cm^3
• 极化性: 26.374865 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.32106
• 质子受体: 4
• 质子供体: 1