N,2-diethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 714807
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1cnc(nc1)CC)N(Cc1cc(OCC=C)ccc1)CC
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)c1cnc(nc1)CC)CC
• InChI: InChI=1S/C19H23N3O2/c1-4-10-24-17-9-7-8-15(11-17)14-22(6-3)19(23)16-12-20-18(5-2)21-13-16/h4,7-9,11-13H,1,5-6,10,14H2,2-3H3
• InChIKey: CCWYQSASCJNCLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-diethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: N,2-diethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: N-[3-(allyloxy)benzyl]-N,2-diethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0629156
• LogD (pH = 7.4): 3.0629275
• Log P: 3.0629275
• 摩尔折射率: 95.8325 cm^3
• 极化性: 36.054363 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 2.99
• LOG S: -4.13
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8