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

• ChemBase编号: 429210
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(nc2c(n1C)cccc2)C1CN(Cc2cnc(nc2)CC)CCC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(C1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H25N5/c1-3-19-21-11-15(12-22-19)13-25-10-6-7-16(14-25)20-23-17-8-4-5-9-18(17)24(20)2/h4-5,8-9,11-12,16H,3,6-7,10,13-14H2,1-2H3
• InChIKey: VVAGNAZDGUXNDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3279063
• LogD (pH = 7.4): 2.2871227
• Log P: 3.269733
• 摩尔折射率: 100.4064 cm^3
• 极化性: 39.61525 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.67
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4