2-(adamantan-1-yl)-4-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 679794
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C12(c3nc(c(C(=O)NCc4ncc(nc4)C)cn3)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H25N5O2/c1-12-8-23-16(9-22-12)10-24-18(27)17-11-25-20(26-19(17)28)21-5-13-2-14(6-21)4-15(3-13)7-21/h8-9,11,13-15H,2-7,10H2,1H3,(H,24,27)(H,25,26,28)
• InChIKey: SVNXICDHNYJUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.861982
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.731786
• LogD (pH = 7.4): 2.731659
• Log P: 2.7318046
• 摩尔折射率: 103.7289 cm^3
• 极化性: 39.568836 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.97
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 4