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

• ChemBase编号: 484976
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C12(c3nc(c(C(=O)NCC(O)CC)cn3)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CCC(CNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)O
• InChI: InChI=1S/C19H27N3O3/c1-2-14(23)9-20-16(24)15-10-21-18(22-17(15)25)19-6-11-3-12(7-19)5-13(4-11)8-19/h10-14,23H,2-9H2,1H3,(H,20,24)(H,21,22,25)
• InChIKey: AOOIFLRWSGLEFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.870384
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.325415
• LogD (pH = 7.4): 3.3252752
• Log P: 3.325418
• 摩尔折射率: 94.5959 cm^3
• 极化性: 36.15435 Å^3
• 极化表面积: 95.34 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: 3
• Log P: 2.69
• LOG S: -4.02
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5