2-(4-methylphenyl)-5-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 688119
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CCC(N3CCCC3)CC2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C21H26N4O2/c1-15-4-6-16(7-5-15)19-22-14-18(20(26)23-19)21(27)25-12-8-17(9-13-25)24-10-2-3-11-24/h4-7,14,17H,2-3,8-13H2,1H3,(H,22,23,26)
• InChIKey: ICNRZZQEUXRHMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-5-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(4-methylphenyl)-5-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-(4-methylphenyl)-5-[(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.82232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.02902513
• LogD (pH = 7.4): 1.3189832
• Log P: 3.3299026
• 摩尔折射率: 117.3329 cm^3
• 极化性: 40.66485 Å^3
• 极化表面积: 69.56 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.6
• 极化表面积: 69.56 Å^2