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

• ChemBase编号: 692823
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N2CC(O)(CCC2)C)c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)N1CCCC(C1)(C)O
• InChI: InChI=1S/C21H29N3O3/c1-20(27)3-2-4-24(12-20)18(26)16-11-22-19(23-17(16)25)21-8-13-5-14(9-21)7-15(6-13)10-21/h11,13-15,27H,2-10,12H2,1H3,(H,22,23,25)
• InChIKey: GBKQXZDSEAHNDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.86363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2480228
• LogD (pH = 7.4): 3.2478807
• Log P: 3.248026
• 摩尔折射率: 102.3992 cm^3
• 极化性: 39.104725 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.2
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2