5-ethyl-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 770229
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: n1c(N2CCN(CC3OCCC3)CC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)CC1CCCO1)N
• InChI: InChI=1S/C15H25N5O/c1-2-12-10-17-15(16)18-14(12)20-7-5-19(6-8-20)11-13-4-3-9-21-13/h10,13H,2-9,11H2,1H3,(H2,16,17,18)
• InChIKey: YDQFAFNNMKXZJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 5-ethyl-4-[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.559374
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1780473
• LogD (pH = 7.4): 1.3970919
• Log P: 1.8257955
• 摩尔折射率: 86.0578 cm^3
• 极化性: 31.759464 Å^3
• 极化表面积: 67.51 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.34
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4