2-(adamantan-1-yl)-4-hydroxy-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 825065
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C12(c3nc(c(C(=O)NCc4ncccc4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCc1ccccn1
• InChI: InChI=1S/C21H24N4O2/c26-18(23-11-16-3-1-2-4-22-16)17-12-24-20(25-19(17)27)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,12-15H,5-11H2,(H,23,26)(H,24,25,27)
• InChIKey: FRSPEQUBTGGXLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.863395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7467644
• LogD (pH = 7.4): 3.7644644
• Log P: 3.7648437
• 摩尔折射率: 101.2943 cm^3
• 极化性: 38.681164 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.03
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4