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

• ChemBase编号: 615355
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N2CC(CCC2)C)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H29N3O2/c1-13-3-2-4-24(12-13)19(26)17-11-22-20(23-18(17)25)21-8-14-5-15(9-21)7-16(6-14)10-21/h11,13-16H,2-10,12H2,1H3,(H,22,23,25)
• InChIKey: OZLALGXXQGJSBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.865854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5254564
• LogD (pH = 7.4): 4.5253153
• Log P: 4.52546
• 摩尔折射率: 100.8711 cm^3
• 极化性: 38.463634 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.38
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2