2-tert-butyl-5-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 374372
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(C(=O)N2CCN(C(=O)c3[nH]ccc3)CC2)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)N1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H23N5O3/c1-18(2,3)17-20-11-12(14(24)21-17)15(25)22-7-9-23(10-8-22)16(26)13-5-4-6-19-13/h4-6,11,19H,7-10H2,1-3H3,(H,20,21,24)
• InChIKey: MLTCAOUJSNJOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-tert-butyl-5-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-tert-butyl-5-{[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.87935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.345613
• LogD (pH = 7.4): 2.3454764
• Log P: 2.3456163
• 摩尔折射率: 97.8434 cm^3
• 极化性: 36.11363 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.95
• LOG S: -1.45
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 3