2-({6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 725479
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: N1(c2cc(ncn2)NCCO)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: OCCNc1ncnc(c1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C15H22N4O/c20-4-3-16-14-6-15(18-9-17-14)19-7-12-10-1-2-11(5-10)13(12)8-19/h6,9-13,20H,1-5,7-8H2,(H,16,17,18)/t10-,11+,12-,13+
• InChIKey: PGUVESJBOJJWGD-MPZDIEGVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({6-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-4-pyrimidinyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.58568
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.060950134
• LogD (pH = 7.4): 1.2015194
• Log P: 1.3562686
• 摩尔折射率: 80.842 cm^3
• 极化性: 29.507475 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.58
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4