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

• ChemBase编号: 527451
• 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)C1CCN(Cc2cnc(nc2)c2occc2)CC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C22H23N5O/c1-15-4-2-5-18-20(15)26-21(25-18)17-7-9-27(10-8-17)14-16-12-23-22(24-13-16)19-6-3-11-28-19/h2-6,11-13,17H,7-10,14H2,1H3,(H,25,26)
• InChIKey: HGUCJLGNPVYZBH-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-4-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)-4-methyl-1H-1,3-benzodiazole
• 别名: 2-(1-{[2-(2-furyl)-5-pyrimidinyl]methyl}-4-piperidinyl)-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.866592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2191074
• LogD (pH = 7.4): 2.5636518
• Log P: 3.637979
• 摩尔折射率: 119.2556 cm^3
• 极化性: 43.160244 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: 2.89
• LOG S: -3.38
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4