4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-6-(2-methylpropyl)pyrimidin-2-amine

• ChemBase编号: 520662
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)C
• InChI: InChI=1S/C18H26N4O/c1-10(2)5-13-7-16(21-18(19)20-13)17(23)22-8-14-11-3-4-12(6-11)15(14)9-22/h7,10-12,14-15H,3-6,8-9H2,1-2H3,(H2,19,20,21)/t11-,12+,14-,15+
• InChIKey: YVJPQNPKFROILG-CUFDPUGPSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-6-(2-methylpropyl)pyrimidin-2-amine
• IUPAC传统名: 4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-6-(2-methylpropyl)pyrimidin-2-amine
• 别名: 4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-6-isobutyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.144217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.373249
• LogD (pH = 7.4): 2.373823
• Log P: 2.3738303
• 摩尔折射率: 90.8145 cm^3
• 极化性: 34.199215 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.92
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3