6-(methoxymethyl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrimidin-4-amine

• ChemBase编号: 792379
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1(cnnc1)[C@H]1CC[C@H](Nc2ncnc(c2)COC)CC1
• Canonical SMILES: COCc1ncnc(c1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C14H20N6O/c1-21-7-12-6-14(16-8-15-12)19-11-2-4-13(5-3-11)20-9-17-18-10-20/h6,8-11,13H,2-5,7H2,1H3,(H,15,16,19)/t11-,13-
• InChIKey: JWTJMJNLVNXCAG-AULYBMBSSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.515453
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10752721
• LogD (pH = 7.4): 0.123146236
• Log P: 0.12334901
• 摩尔折射率: 82.8226 cm^3
• 极化性: 29.844526 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.62
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5