N-[(3S,4R)-4-methoxyoxolan-3-yl]-2-methyl-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 505445
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(nc(nc(c1)C(C)C)C)N[C@@H]1[C@H](COC1)OC
• Canonical SMILES: CO[C@H]1COC[C@@H]1Nc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C13H21N3O2/c1-8(2)10-5-13(15-9(3)14-10)16-11-6-18-7-12(11)17-4/h5,8,11-12H,6-7H2,1-4H3,(H,14,15,16)/t11-,12-/m0/s1
• InChIKey: KFBMEJPHNSMHFX-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.858433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6202698
• LogD (pH = 7.4): 1.7514453
• Log P: 1.8338333
• 摩尔折射率: 71.1053 cm^3
• 极化性: 26.762663 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.01
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4