2-(adamantan-1-yl)-N-(3-aminopropyl)-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 582024
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C12(c3nc(c(C(=O)NCCCN)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: NCCCNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H26N4O2/c19-2-1-3-20-15(23)14-10-21-17(22-16(14)24)18-7-11-4-12(8-18)6-13(5-11)9-18/h10-13H,1-9,19H2,(H,20,23)(H,21,22,24)
• InChIKey: OZVZZWZDPURJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-(3-aminopropyl)-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-(3-aminopropyl)-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-N-(3-aminopropyl)-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.90614
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.78748876
• LogD (pH = 7.4): 0.08585512
• Log P: 2.1458266
• 摩尔折射率: 92.176 cm^3
• 极化性: 35.20249 Å^3
• 极化表面积: 101.13 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: 1.95
• LOG S: -3.27
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 5