N-methyl-2-[(propan-2-yl)amino]-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 533130
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(c1cnc(nc1)NC(C)C)N(CCOc1c(c(ccc1C)C)C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N(CCOc1c(C)ccc(c1C)C)C)C
• InChI: InChI=1S/C20H28N4O2/c1-13(2)23-20-21-11-17(12-22-20)19(25)24(6)9-10-26-18-15(4)8-7-14(3)16(18)5/h7-8,11-13H,9-10H2,1-6H3,(H,21,22,23)
• InChIKey: ORNQETAMONYWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(propan-2-yl)amino]-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.871168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4569075
• LogD (pH = 7.4): 3.4569879
• Log P: 3.4569888
• 摩尔折射率: 106.5771 cm^3
• 极化性: 39.13007 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: 3.92
• LOG S: -5.15
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7