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

• ChemBase编号: 635652
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N2CCC(CC2)OC)c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O
• Canonical SMILES: COC1CCN(CC1)C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H29N3O3/c1-27-16-2-4-24(5-3-16)19(26)17-12-22-20(23-18(17)25)21-9-13-6-14(10-21)8-15(7-13)11-21/h12-16H,2-11H2,1H3,(H,22,23,25)
• InChIKey: QFFZDBQETLSCCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.865926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.263473
• LogD (pH = 7.4): 3.2633317
• Log P: 3.2634761
• 摩尔折射率: 102.733 cm^3
• 极化性: 39.175526 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 1.73
• LOG S: -3.39
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3