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

• ChemBase编号: 536854
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12(c3nc(c(C(=O)NC4C(=O)NCCC4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C1NCCCC1NC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H26N4O3/c25-16(23-15-2-1-3-21-18(15)27)14-10-22-19(24-17(14)26)20-7-11-4-12(8-20)6-13(5-11)9-20/h10-13,15H,1-9H2,(H,21,27)(H,23,25)(H,22,24,26)
• InChIKey: RKTFCKPXMHRPKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.861255
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.631295
• LogD (pH = 7.4): 2.6311524
• Log P: 2.6312983
• 摩尔折射率: 99.4506 cm^3
• 极化性: 37.880276 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: 0.76
• LOG S: -2.55
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 3