6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]pyrimidine-2,4-diamine

• ChemBase编号: 496340
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: N1(c2nc(nc(c2)N)N)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: Nc1nc(N)nc(c1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C14H21N5/c15-12-5-13(18-14(16)17-12)19-6-10-8-1-2-9(4-3-8)11(10)7-19/h5,8-11H,1-4,6-7H2,(H4,15,16,17,18)/t8-,9+,10-,11+
• InChIKey: ZCFJPEAEFKJGFN-DTIDVZRVSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]pyrimidine-2,4-diamine
• 别名: 6-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.08168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5676287
• LogD (pH = 7.4): 1.8586605
• Log P: 2.0390954
• 摩尔折射率: 78.3037 cm^3
• 极化性: 28.181913 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.08
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 1