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

• ChemBase编号: 497627
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(C(=O)N2CC(OCC2)CN)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: NCC1OCCN(C1)C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H28N4O3/c21-9-15-11-24(1-2-27-15)18(26)16-10-22-19(23-17(16)25)20-6-12-3-13(7-20)5-14(4-12)8-20/h10,12-15H,1-9,11,21H2,(H,22,23,25)
• InChIKey: IFTFDLGQKORMOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002168
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7106103
• LogD (pH = 7.4): 0.724593
• Log P: 2.318376
• 摩尔折射率: 100.952 cm^3
• 极化性: 38.869823 Å^3
• 极化表面积: 101.57 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: 6
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.49
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 3