(3S,4R)-3-methoxy-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 709798
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(N2C[C@@H]([C@@H](CC2)N)OC)nc(nc(c1)C(C)C)C
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C14H24N4O/c1-9(2)12-7-14(17-10(3)16-12)18-6-5-11(15)13(8-18)19-4/h7,9,11,13H,5-6,8,15H2,1-4H3/t11-,13+/m1/s1
• InChIKey: IPFGATDERCWMOH-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-methoxy-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: (3S,4R)-1-(6-isopropyl-2-methylpyrimidin-4-yl)-3-methoxypiperidin-4-amine
• 别名: (3S*,4R*)-1-(6-isopropyl-2-methylpyrimidin-4-yl)-3-methoxypiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4004323
• LogD (pH = 7.4): -0.1274924
• Log P: 1.872757
• 摩尔折射率: 77.1118 cm^3
• 极化性: 29.423101 Å^3
• 极化表面积: 64.27 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: 1
• Log P: 0.61
• LOG S: -0.64
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3