2-(adamantan-1-yl)-5-[3-(aminomethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 560681
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N2CC(CC2)CN)c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O
• Canonical SMILES: NCC1CCN(C1)C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H28N4O2/c21-9-12-1-2-24(11-12)18(26)16-10-22-19(23-17(16)25)20-6-13-3-14(7-20)5-15(4-13)8-20/h10,12-15H,1-9,11,21H2,(H,22,23,25)
• InChIKey: AJDWOGQFNUPQED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-5-[3-(aminomethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(adamantan-1-yl)-5-[3-(aminomethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-(1-adamantyl)-5-{[3-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.900085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5392879
• LogD (pH = 7.4): 0.32450435
• Log P: 2.3900554
• 摩尔折射率: 99.7575 cm^3
• 极化性: 38.15453 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.65
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3