2-(ethylamino)-N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 475355
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N(Cc1c(C)cccc1)C(CO)CC)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(C(CO)CC)Cc1ccccc1C
• InChI: InChI=1S/C19H26N4O2/c1-4-17(13-24)23(12-15-9-7-6-8-14(15)3)18(25)16-10-21-19(20-5-2)22-11-16/h6-11,17,24H,4-5,12-13H2,1-3H3,(H,20,21,22)
• InChIKey: YWZWYQXLFFMSDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[1-(hydroxymethyl)propyl]-N-(2-methylbenzyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.888818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3429034
• LogD (pH = 7.4): 2.3429887
• Log P: 2.34299
• 摩尔折射率: 101.3714 cm^3
• 极化性: 37.381985 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 2.92
• LOG S: -4.2
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8