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

• ChemBase编号: 741033
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C12(c3nc(c(C(=O)NC(CO)C)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: OCC(NC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C18H25N3O3/c1-10(9-22)20-15(23)14-8-19-17(21-16(14)24)18-5-11-2-12(6-18)4-13(3-11)7-18/h8,10-13,22H,2-7,9H2,1H3,(H,20,23)(H,19,21,24)
• InChIKey: ASKKFCPTGVWUPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-(1-hydroxypropan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-(1-hydroxypropan-2-yl)pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-(2-hydroxy-1-methylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.870948
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.8322058
• LogD (pH = 7.4): 2.8320663
• Log P: 2.8322089
• 摩尔折射率: 90.0719 cm^3
• 极化性: 34.320404 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.16
• LOG S: -3.46
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4