2-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 343355
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2cnc(nc2)c2occc2)CCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C22H23N5O/c1-15-5-2-7-18-20(15)26-21(25-18)17-6-3-9-27(14-17)13-16-11-23-22(24-12-16)19-8-4-10-28-19/h2,4-5,7-8,10-12,17H,3,6,9,13-14H2,1H3,(H,25,26)
• InChIKey: NCZFHMGLJVZGGP-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)-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• 别名: 2-(1-{[2-(2-furyl)-5-pyrimidinyl]methyl}-3-piperidinyl)-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.759981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45202127
• LogD (pH = 7.4): 2.5485013
• Log P: 3.7839186
• 摩尔折射率: 119.1016 cm^3
• 极化性: 43.160084 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: 2.99
• LOG S: -3.47
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4