N-[1-(2-methoxyphenoxy)propan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 443914
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C(=O)(c1cnc(nc1)NC)NC(COc1c(OC)cccc1)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)NC(COc1ccccc1OC)C
• InChI: InChI=1S/C16H20N4O3/c1-11(10-23-14-7-5-4-6-13(14)22-3)20-15(21)12-8-18-16(17-2)19-9-12/h4-9,11H,10H2,1-3H3,(H,20,21)(H,17,18,19)
• InChIKey: NCYSBUQOXPDNCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenoxy)propan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2-methoxyphenoxy)propan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-[2-(2-methoxyphenoxy)-1-methylethyl]-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.808091
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.178473
• LogD (pH = 7.4): 1.178568
• Log P: 1.1785693
• 摩尔折射率: 88.2714 cm^3
• 极化性: 32.699726 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.32
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7