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

• ChemBase编号: 826553
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(c3nc(c(C(=O)NCCCCCO)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: OCCCCCNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H29N3O3/c24-5-3-1-2-4-21-17(25)16-12-22-19(23-18(16)26)20-9-13-6-14(10-20)8-15(7-13)11-20/h12-15,24H,1-11H2,(H,21,25)(H,22,23,26)
• InChIKey: DHZLYQLZFZMQPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.873449
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.3905497
• LogD (pH = 7.4): 3.3904111
• Log P: 3.3905528
• 摩尔折射率: 99.7641 cm^3
• 极化性: 37.989372 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.42
• LOG S: -3.89
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 7