6-methoxy-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrimidin-4-amine

• ChemBase编号: 717882
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: [C@H]1([C@@H](N2CCCCC2)COC1)Nc1ncnc(c1)OC
• Canonical SMILES: COc1ncnc(c1)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C14H22N4O2/c1-19-14-7-13(15-10-16-14)17-11-8-20-9-12(11)18-5-3-2-4-6-18/h7,10-12H,2-6,8-9H2,1H3,(H,15,16,17)/t11-,12-/m0/s1
• InChIKey: BCUTWGXDFJWHFA-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrimidin-4-amine
• 别名: 6-methoxy-N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.426977
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0694919
• LogD (pH = 7.4): 0.70327795
• Log P: 1.3238018
• 摩尔折射率: 78.5823 cm^3
• 极化性: 29.545816 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.44
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4