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

• ChemBase编号: 406884
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N2CC(CN)CCC2)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: NCC1CCCN(C1)C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H30N4O2/c22-10-13-2-1-3-25(12-13)19(27)17-11-23-20(24-18(17)26)21-7-14-4-15(8-21)6-16(5-14)9-21/h11,13-16H,1-10,12,22H2,(H,23,24,26)
• InChIKey: CFMXXDBHGQFRER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.900202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11916002
• LogD (pH = 7.4): 0.7435425
• Log P: 2.8098001
• 摩尔折射率: 104.3585 cm^3
• 极化性: 39.992317 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: 1.38
• LOG S: -3.08
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3