N-ethyl-N-[(4-methoxyphenyl)methyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 550701
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(ncc(C(=O)N(Cc2ccc(cc2)OC)CC)cn1)N1CCOCC1
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)N1CCOCC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H24N4O3/c1-3-22(14-15-4-6-17(25-2)7-5-15)18(24)16-12-20-19(21-13-16)23-8-10-26-11-9-23/h4-7,12-13H,3,8-11,14H2,1-2H3
• InChIKey: KHLFSQQXEFESRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(4-methoxyphenyl)methyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-N-[(4-methoxyphenyl)methyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-ethyl-N-(4-methoxybenzyl)-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8396175
• LogD (pH = 7.4): 1.8396665
• Log P: 1.8396671
• 摩尔折射率: 100.8676 cm^3
• 极化性: 37.495846 Å^3
• 极化表面积: 67.79 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: 0
• Log P: 1.74
• LOG S: -3.28
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6