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

• ChemBase编号: 695759
• 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)NCCc4ncccc4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCCc1ccccn1
• InChI: InChI=1S/C22H26N4O2/c27-19(24-6-4-17-3-1-2-5-23-17)18-13-25-21(26-20(18)28)22-10-14-7-15(11-22)9-16(8-14)12-22/h1-3,5,13-16H,4,6-12H2,(H,24,27)(H,25,26,28)
• InChIKey: IHLHOWRRPRIVKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.87301
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9113555
• LogD (pH = 7.4): 3.9548893
• Log P: 3.955624
• 摩尔折射率: 105.9937 cm^3
• 极化性: 40.520912 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