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

• ChemBase编号: 333638
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)c2cnc(nc2)SC)CCC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N5OS/c1-26-19-20-10-14(11-21-19)18(25)24-8-4-5-13(12-24)9-17-22-15-6-2-3-7-16(15)23-17/h2-3,6-7,10-11,13H,4-5,8-9,12H2,1H3,(H,22,23)
• InChIKey: LPJSCKGZNWFLOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3651938
• LogD (pH = 7.4): 2.5962777
• Log P: 2.6003113
• 摩尔折射率: 103.9445 cm^3
• 极化性: 40.522614 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.43
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4