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

• ChemBase编号: 521755
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2cnc(nc2)N2CCOCC2)CCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(cn1)CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H26N6O/c1-2-6-19-18(5-1)24-20(25-19)17-4-3-7-26(15-17)14-16-12-22-21(23-13-16)27-8-10-28-11-9-27/h1-2,5-6,12-13,17H,3-4,7-11,14-15H2,(H,24,25)
• InChIKey: ZZBXBSNCVYFUJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole
• 别名: 2-(1-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}-3-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.28192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5399503
• LogD (pH = 7.4): 1.4368175
• Log P: 2.3943942
• 摩尔折射率: 109.7075 cm^3
• 极化性: 42.68476 Å^3
• 极化表面积: 70.17 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: 1.95
• LOG S: -2.62
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 4