3-({4-methyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]pyrimidin-2-yl}amino)phenol

• ChemBase编号: 836996
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(c2nc(nc(c2)C)Nc2cc(O)ccc2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(cc(n1)C)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C19H22N4O2/c1-11-7-18(22-19(20-11)21-12-3-2-4-13(24)8-12)23-9-14-15(10-23)17-6-5-16(14)25-17/h2-4,7-8,14-17,24H,5-6,9-10H2,1H3,(H,20,21,22)/t14-,15+,16+,17-
• InChIKey: PINCQURJHCDYSM-ZYGGUILKSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-methyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyrimidin-2-yl}amino)phenol
• IUPAC传统名: 3-({4-methyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyrimidin-2-yl}amino)phenol
• 别名: 3-({4-methyl-6-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]pyrimidin-2-yl}amino)phenol

理论计算性质

JChem

• Acid pKa: 9.630738
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6477495
• LogD (pH = 7.4): 2.6640444
• Log P: 2.731288
• 摩尔折射率: 95.9843 cm^3
• 极化性: 36.018955 Å^3
• 极化表面积: 70.51 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: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.69
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 3