N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 539223
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(c1cnc(nc1)C(C)C)N(Cc1c(C)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1)C(C)C)Cc1ccccc1C
• InChI: InChI=1S/C18H23N3O2/c1-13(2)17-19-10-16(11-20-17)18(23)21(8-9-22)12-15-7-5-4-6-14(15)3/h4-7,10-11,13,22H,8-9,12H2,1-3H3
• InChIKey: UKAWLMQZPJTRRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-isopropyl-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide
• 别名: N-(2-hydroxyethyl)-2-isopropyl-N-(2-methylbenzyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5228953
• LogD (pH = 7.4): 2.5229032
• Log P: 2.5229034
• 摩尔折射率: 91.366 cm^3
• 极化性: 34.322136 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.62
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6