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

• ChemBase编号: 355777
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(N1CCN(CC1)CCc1ccccc1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-2-20-19-21-14-17(15-22-19)18(25)24-12-10-23(11-13-24)9-8-16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3,(H,20,21,22)
• InChIKey: RBZBOGIMKJNIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[4-(2-phenylethyl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[4-(2-phenylethyl)piperazine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[4-(2-phenylethyl)piperazin-1-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Log P: 1.7163539
• 摩尔折射率: 101.9002 cm^3
• 极化性: 37.56095 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.320187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1604358
• LogD (pH = 7.4): 1.5564815

Provided by Chembridge

• Log P: 0.83
• LOG S: -2.38
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1