2-(ethylamino)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 675478
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N(Cc1c(OCC(C)C)cccc1)C)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1ccccc1OCC(C)C)C
• InChI: InChI=1S/C19H26N4O2/c1-5-20-19-21-10-16(11-22-19)18(24)23(4)12-15-8-6-7-9-17(15)25-13-14(2)3/h6-11,14H,5,12-13H2,1-4H3,(H,20,21,22)
• InChIKey: XIUBBPFWSSSUGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-(2-isobutoxybenzyl)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.321045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6671178
• LogD (pH = 7.4): 2.667204
• Log P: 2.667205
• 摩尔折射率: 101.3025 cm^3
• 极化性: 37.51397 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 3.47
• LOG S: -4.66
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8