N-[3-(2-ethylphenoxy)propyl]-N-methyl-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 598468
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(c1cnc(nc1)NC)N(CCCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCCN(C(=O)c1cnc(nc1)NC)C
• InChI: InChI=1S/C18H24N4O2/c1-4-14-8-5-6-9-16(14)24-11-7-10-22(3)17(23)15-12-20-18(19-2)21-13-15/h5-6,8-9,12-13H,4,7,10-11H2,1-3H3,(H,19,20,21)
• InChIKey: AUHZWLUHUZWYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethylphenoxy)propyl]-N-methyl-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(2-ethylphenoxy)propyl]-N-methyl-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-[3-(2-ethylphenoxy)propyl]-N-methyl-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.822153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1611972
• LogD (pH = 7.4): 2.1612902
• Log P: 2.1612914
• 摩尔折射率: 96.7937 cm^3
• 极化性: 35.602375 Å^3
• 极化表面积: 67.35 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: 2.99
• LOG S: -4.15
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8