N-ethyl-5-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 589768
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C19H25N5O/c1-4-20-19-21-11-16(12-22-19)18(25)24-10-9-23(13-15(24)3)17-7-5-14(2)6-8-17/h5-8,11-12,15H,4,9-10,13H2,1-3H3,(H,20,21,22)
• InChIKey: DVRXSLBGIPRBSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[2-methyl-4-(4-methylphenyl)-1-piperazinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.3174305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5103192
• LogD (pH = 7.4): 2.5241568
• Log P: 2.524336
• 摩尔折射率: 102.4911 cm^3
• 极化性: 37.1748 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.63
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4