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

• ChemBase编号: 500502
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2cnc(nc2)c2occc2)CCC1
• Canonical SMILES: C1CN(Cc2cnc(nc2)c2ccco2)CC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N5O/c1-2-7-19-18(6-1)25-21(26-19)11-16-5-3-9-27(14-16)15-17-12-23-22(24-13-17)20-8-4-10-28-20/h1-2,4,6-8,10,12-13,16H,3,5,9,11,14-15H2,(H,25,26)
• InChIKey: QMNARAQPJJIKIB-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)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole
• 别名: 2-[(1-{[2-(2-furyl)-5-pyrimidinyl]methyl}-3-piperidinyl)methyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.517516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17943592
• LogD (pH = 7.4): 2.025454
• Log P: 3.4026504
• 摩尔折射率: 118.7125 cm^3
• 极化性: 43.240326 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.22
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5