2-(adamantan-1-yl)-4-hydroxy-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 597363
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N(Cc2onc(c2)C)C)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C21H26N4O3/c1-12-3-16(28-24-12)11-25(2)19(27)17-10-22-20(23-18(17)26)21-7-13-4-14(8-21)6-15(5-13)9-21/h3,10,13-15H,4-9,11H2,1-2H3,(H,22,23,26)
• InChIKey: QKGMQALDJSKENN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.863181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6146421
• LogD (pH = 7.4): 3.6145043
• Log P: 3.6146498
• 摩尔折射率: 104.7811 cm^3
• 极化性: 39.205723 Å^3
• 极化表面积: 92.35 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: 1
• Log P: 1.64
• LOG S: -3.39
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4