2-cyclopropyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 638183
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)c(nc(nc1)C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O2/c27-21-19(14-23-20(24-21)16-5-6-16)22(28)26-11-9-25(10-12-26)18-8-7-15-3-1-2-4-17(15)13-18/h1-4,14,16,18H,5-13H2,(H,23,24,27)
• InChIKey: PVVAYZOWHSAKAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-cyclopropyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-cyclopropyl-5-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.892886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9830414
• LogD (pH = 7.4): 3.5660532
• Log P: 3.85601
• 摩尔折射率: 108.9106 cm^3
• 极化性: 40.94542 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.51
• LOG S: -3.25
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3