2-(adamantan-1-yl)-4-hydroxy-N-(oxan-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 340710
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C12(c3nc(c(C(=O)NC4COCCC4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NC1CCCOC1
• InChI: InChI=1S/C20H27N3O3/c24-17(22-15-2-1-3-26-11-15)16-10-21-19(23-18(16)25)20-7-12-4-13(8-20)6-14(5-12)9-20/h10,12-15H,1-9,11H2,(H,22,24)(H,21,23,25)
• InChIKey: XQZLJIKEIRDUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-(oxan-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-(oxan-3-yl)pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-(tetrahydro-2H-pyran-3-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.870655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4303744
• LogD (pH = 7.4): 3.430235
• Log P: 3.4303775
• 摩尔折射率: 97.6155 cm^3
• 极化性: 37.340614 Å^3
• 极化表面积: 84.34 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: 2.51
• LOG S: -3.95
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 3