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

• ChemBase编号: 707326
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccccc1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-2-20-19-21-14-16(15-22-19)18(25)24-10-8-23(9-11-24)12-13-26-17-6-4-3-5-7-17/h3-7,14-15H,2,8-13H2,1H3,(H,20,21,22)
• InChIKey: ONRRRVODNASTNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.320187
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34594274
• LogD (pH = 7.4): 1.300386
• Log P: 1.3472692
• 摩尔折射率: 103.0848 cm^3
• 极化性: 38.321144 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 0.7
• LOG S: -2.39
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7