4-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-6-methoxypyrimidin-2-amine

• ChemBase编号: 368638
• 分子式: C17H19FN6O
• 平均质量: 342.3707632
• 单一同位素质量: 342.16043748
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(c2nc(nc(c2)OC)N)CC1
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H19FN6O/c1-25-15-9-14(22-17(19)23-15)24-6-4-10(5-7-24)16-20-12-3-2-11(18)8-13(12)21-16/h2-3,8-10H,4-7H2,1H3,(H,20,21)(H2,19,22,23)
• InChIKey: DDGTUFWUTGIEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-6-methoxypyrimidin-2-amine
• 别名: 4-[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-6-methoxy-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.458835
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.950983
• LogD (pH = 7.4): 2.7225497
• Log P: 2.8606102
• 摩尔折射率: 94.2513 cm^3
• 极化性: 35.315163 Å^3
• 极化表面积: 92.95 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: 2
• Log P: 2.95
• LOG S: -4.22
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3