2-(adamantan-1-yl)-5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]pyrimidin-4-ol

• ChemBase编号: 390253
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2c(nc(C34CC5CC(C3)CC(C4)C5)nc2)O)[C@H]2C[C@H](NC2)C1
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C20H26N4O2/c25-17-16(18(26)24-10-14-4-15(24)8-21-14)9-22-19(23-17)20-5-11-1-12(6-20)3-13(2-11)7-20/h9,11-15,21H,1-8,10H2,(H,22,23,25)/t11?,12?,13?,14-,15-,20?/m0/s1
• InChIKey: AEWAAPHFGBOALX-JCBMKPRTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(adamantan-1-yl)-5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]pyrimidin-4-ol
• 别名: 2-(1-adamantyl)-5-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylcarbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.2489395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49289954
• LogD (pH = 7.4): 0.6827274
• Log P: 2.4248562
• 摩尔折射率: 97.2497 cm^3
• 极化性: 37.432823 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.48
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2