4-ethyl-5-methyl-6-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 491843
• 分子式: C17H30N6
• 平均质量: 318.4603
• 单一同位素质量: 318.25319499
• SMILES: c1(nc(nc(c1C)CC)N)N1CCN(CC1)CCN1CCCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCN(CC1)CCN1CCCC1
• InChI: InChI=1S/C17H30N6/c1-3-15-14(2)16(20-17(18)19-15)23-12-10-22(11-13-23)9-8-21-6-4-5-7-21/h3-13H2,1-2H3,(H2,18,19,20)
• InChIKey: QLWCBTWIBKDGMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-6-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-6-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.77983
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9136014
• LogD (pH = 7.4): -0.31924564
• Log P: 2.2189858
• 摩尔折射率: 97.9806 cm^3
• 极化性: 36.19366 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.05
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5