N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 632767
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c(C(=O)N(Cc2c(OCC=C)cccc2)CC)ccnc1C(C)C
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)c1ccnc(n1)C(C)C)CC
• InChI: InChI=1S/C20H25N3O2/c1-5-13-25-18-10-8-7-9-16(18)14-23(6-2)20(24)17-11-12-21-19(22-17)15(3)4/h5,7-12,15H,1,6,13-14H2,2-4H3
• InChIKey: KPSNYNXBWJDKMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: N-ethyl-2-isopropyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrimidine-4-carboxamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyl-2-isopropylpyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9866924
• LogD (pH = 7.4): 3.9867022
• Log P: 3.9867022
• 摩尔折射率: 100.035 cm^3
• 极化性: 37.90022 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: 3.39
• LOG S: -4.57
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8