2-(adamantan-1-yl)-5-(3-ethylpiperazine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 684293
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N2CC(NCC2)CC)c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H30N4O2/c1-2-16-12-25(4-3-22-16)19(27)17-11-23-20(24-18(17)26)21-8-13-5-14(9-21)7-15(6-13)10-21/h11,13-16,22H,2-10,12H2,1H3,(H,23,24,26)
• InChIKey: ARFJXFNESYTAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-5-(3-ethylpiperazine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-(adamantan-1-yl)-5-(3-ethylpiperazine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-(1-adamantyl)-5-[(3-ethylpiperazin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.879682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1971438
• LogD (pH = 7.4): 2.9468803
• Log P: 3.6723359
• 摩尔折射率: 103.9557 cm^3
• 极化性: 39.9923 Å^3
• 极化表面积: 78.35 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: 1.99
• LOG S: -3.6
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3