2-tert-butyl-5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 779376
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2CCN(CC3OCCC3)CC2)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C18H28N4O3/c1-18(2,3)17-19-11-14(15(23)20-17)16(24)22-8-6-21(7-9-22)12-13-5-4-10-25-13/h11,13H,4-10,12H2,1-3H3,(H,19,20,23)
• InChIKey: PJNUVBHEWBEXKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-tert-butyl-5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-tert-butyl-5-{[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.880527
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5860208
• LogD (pH = 7.4): 2.6553583
• Log P: 2.7200992
• 摩尔折射率: 96.5201 cm^3
• 极化性: 36.638695 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.89
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4