N-{2-[ethyl(methyl)amino]butyl}-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 541952
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(c(C(=O)NCC(N(CC)C)CC)cnc1c1ccc(cc1)C)O
• Canonical SMILES: CCC(N(CC)C)CNC(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C19H26N4O2/c1-5-15(23(4)6-2)11-21-18(24)16-12-20-17(22-19(16)25)14-9-7-13(3)8-10-14/h7-10,12,15H,5-6,11H2,1-4H3,(H,21,24)(H,20,22,25)
• InChIKey: OKEMLOHETHISIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[ethyl(methyl)amino]butyl}-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[ethyl(methyl)amino]butyl}-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-{2-[ethyl(methyl)amino]butyl}-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.809271
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7562626
• LogD (pH = 7.4): 2.2797139
• Log P: 4.024865
• 摩尔折射率: 111.1546 cm^3
• 极化性: 38.439873 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.46
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7