N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 524967
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(ncc(C(=O)NC(COc2c(cccc2C)C)C)cn1)N1CCOCC1
• Canonical SMILES: CC(NC(=O)c1cnc(nc1)N1CCOCC1)COc1c(C)cccc1C
• InChI: InChI=1S/C20H26N4O3/c1-14-5-4-6-15(2)18(14)27-13-16(3)23-19(25)17-11-21-20(22-12-17)24-7-9-26-10-8-24/h4-6,11-12,16H,7-10,13H2,1-3H3,(H,23,25)
• InChIKey: PJAYLLVEEKLIDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(2,6-dimethylphenoxy)-1-methylethyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.776364
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7797976
• LogD (pH = 7.4): 2.7798479
• Log P: 2.7798486
• 摩尔折射率: 105.1999 cm^3
• 极化性: 39.188038 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.37
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6