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

• ChemBase编号: 539764
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C12(c3nc(c(C(=O)NC4C(=O)NCC4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C1NCCC1NC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H24N4O3/c24-15(22-14-1-2-20-17(14)26)13-9-21-18(23-16(13)25)19-6-10-3-11(7-19)5-12(4-10)8-19/h9-12,14H,1-8H2,(H,20,26)(H,22,24)(H,21,23,25)
• InChIKey: XEUWNUZISJNYHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.86025
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1557512
• LogD (pH = 7.4): 2.1556084
• Log P: 2.1557546
• 摩尔折射率: 94.806 cm^3
• 极化性: 36.048725 Å^3
• 极化表面积: 104.21 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: 3
• Log P: 0.2
• LOG S: -3.28
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 3