5-fluoro-2-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 387797
• 分子式: C18H18FN5OS
• 平均质量: 371.4318232
• 单一同位素质量: 371.12160944
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2cnc(nc2)SC)CCCC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H18FN5OS/c1-26-18-20-9-11(10-21-18)17(25)24-7-3-2-4-15(24)16-22-13-6-5-12(19)8-14(13)23-16/h5-6,8-10,15H,2-4,7H2,1H3,(H,22,23)
• InChIKey: WOAGOVVXQCATDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8344805
• LogD (pH = 7.4): 2.9420435
• Log P: 2.943653
• 摩尔折射率: 99.2528 cm^3
• 极化性: 38.347843 Å^3
• 极化表面积: 74.77 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: 1.83
• LOG S: -3.47
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3