2-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-2-yl}-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 336086
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(cc(n2)C)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H22FN5/c1-12-9-13(2)22-18(21-12)11-25-8-4-3-5-17(25)19-23-15-7-6-14(20)10-16(15)24-19/h6-7,9-10,17H,3-5,8,11H2,1-2H3,(H,23,24)
• InChIKey: UTNYYDBDCZQFMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-2-yl}-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-2-yl}-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-{1-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-piperidinyl}-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.47724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.988038
• LogD (pH = 7.4): 3.1791565
• Log P: 3.182248
• 摩尔折射率: 94.9125 cm^3
• 极化性: 37.46742 Å^3
• 极化表面积: 57.7 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: 3.45
• LOG S: -3.61
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3