N-[(2-chlorophenyl)methyl]-2-(ethylamino)-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 567014
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: C(=O)(N(Cc1c(Cl)cccc1)CC=C)c1cnc(nc1)NCC
• Canonical SMILES: C=CCN(C(=O)c1cnc(nc1)NCC)Cc1ccccc1Cl
• InChI: InChI=1S/C17H19ClN4O/c1-3-9-22(12-13-7-5-6-8-15(13)18)16(23)14-10-20-17(19-4-2)21-11-14/h3,5-8,10-11H,1,4,9,12H2,2H3,(H,19,20,21)
• InChIKey: UUVGQBYSZIVFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-2-(ethylamino)-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-2-(ethylamino)-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide
• 别名: N-allyl-N-(2-chlorobenzyl)-2-(ethylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.314595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.915781
• LogD (pH = 7.4): 2.9158666
• Log P: 2.9158676
• 摩尔折射率: 95.0626 cm^3
• 极化性: 34.786903 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.67
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7