N-[2-(3,5-dimethylphenoxy)ethyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 748952
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(c1cnc(nc1)NCC)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(CCOc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C18H24N4O2/c1-5-19-18-20-11-15(12-21-18)17(23)22(4)6-7-24-16-9-13(2)8-14(3)10-16/h8-12H,5-7H2,1-4H3,(H,19,20,21)
• InChIKey: FFRKOVVHGYWIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethylphenoxy)ethyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylphenoxy)ethyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide
• 别名: N-[2-(3,5-dimethylphenoxy)ethyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.323314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5269048
• LogD (pH = 7.4): 2.5269914
• Log P: 2.5269923
• 摩尔折射率: 97.1171 cm^3
• 极化性: 35.52588 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: 3.17
• LOG S: -4.3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7