2-[1-(5-chloro-2-methylpyrimidine-4-carbonyl)piperidin-2-yl]-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 532823
• 分子式: C18H17ClFN5O
• 平均质量: 373.8118832
• 单一同位素质量: 373.11056609
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2nc(ncc2Cl)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1nc(C)ncc1Cl
• InChI: InChI=1S/C18H17ClFN5O/c1-10-21-9-12(19)16(22-10)18(26)25-7-3-2-4-15(25)17-23-13-6-5-11(20)8-14(13)24-17/h5-6,8-9,15H,2-4,7H2,1H3,(H,23,24)
• InChIKey: LNKDGKKJLAFCKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.466992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9809642
• LogD (pH = 7.4): 3.088962
• Log P: 3.0905764
• 摩尔折射率: 95.6051 cm^3
• 极化性: 37.14374 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.23
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2