2-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 576877
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2cnc(nc2)c2occc2)CCC1
• Canonical SMILES: c1coc(c1)c1ncc(cn1)CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N5O/c1-2-7-18-17(6-1)24-20(25-18)16-5-3-9-26(14-16)13-15-11-22-21(23-12-15)19-8-4-10-27-19/h1-2,4,6-8,10-12,16H,3,5,9,13-14H2,(H,24,25)
• InChIKey: KVBLXNMDQUCIPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2819605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.100475736
• LogD (pH = 7.4): 2.0755596
• Log P: 3.2841117
• 摩尔折射率: 114.0604 cm^3
• 极化性: 41.39431 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.97
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4