5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase编号: 695613
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CC(N(CC2)C(C)C)CC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O2/c1-5-17-13-24(10-11-25(17)14(2)3)21(27)18-12-22-19(23-20(18)26)16-8-6-15(4)7-9-16/h6-9,12,14,17H,5,10-11,13H2,1-4H3,(H,22,23,26)
• InChIKey: YGFBGKSLBWTQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-2-(4-methylphenyl)pyrimidin-4-ol
• 别名: 5-[(3-ethyl-4-isopropylpiperazin-1-yl)carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

理论计算性质

JChem

• 极化性: 41.394684 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.7934675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4836512
• LogD (pH = 7.4): 4.1807604
• Log P: 4.634964
• 摩尔折射率: 118.5011 cm^3

Provided by Chembridge

• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.29