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

• ChemBase编号: 457801
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2nc(ncc2)C(C)C)CC1
• Canonical SMILES: CC(c1nccc(n1)CN1CCC(CC1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C21H27N5/c1-14(2)20-22-10-7-17(23-20)13-26-11-8-16(9-12-26)21-24-18-6-4-5-15(3)19(18)25-21/h4-7,10,14,16H,8-9,11-13H2,1-3H3,(H,24,25)
• InChIKey: NRLDETPQTHLVAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-4-yl}-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(2-isopropyl-4-pyrimidinyl)methyl]-4-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.866578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5518692
• LogD (pH = 7.4): 3.734388
• Log P: 4.0837855
• 摩尔折射率: 104.7572 cm^3
• 极化性: 41.464684 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.62
• LOG S: -2.98
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4