2-(adamantan-1-yl)-4-hydroxy-N-[2-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 712302
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C12(c3nc(c(C(=O)NCCc4cnccc4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCCc1cccnc1
• InChI: InChI=1S/C22H26N4O2/c27-19(24-5-3-14-2-1-4-23-12-14)18-13-25-21(26-20(18)28)22-9-15-6-16(10-22)8-17(7-15)11-22/h1-2,4,12-13,15-17H,3,5-11H2,(H,24,27)(H,25,26,28)
• InChIKey: YPEWFIWRBOZYCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-[2-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-[2-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-(2-pyridin-3-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.873079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.788404
• LogD (pH = 7.4): 3.8785646
• Log P: 3.8800328
• 摩尔折射率: 106.5715 cm^3
• 极化性: 40.52042 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.07
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5