1-(1-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 392369
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(c2nc(nc(c2)NCCO)N)CC1
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H23N7O2/c19-17-22-15(20-7-10-26)11-16(23-17)24-8-5-12(6-9-24)25-14-4-2-1-3-13(14)21-18(25)27/h1-4,11-12,26H,5-10H2,(H,21,27)(H3,19,20,22,23)
• InChIKey: ABQSQEQEDYCYND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(1-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• 别名: 1-(1-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.89765
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.38517147
• LogD (pH = 7.4): 0.86146945
• Log P: 1.006276
• 摩尔折射率: 107.4841 cm^3
• 极化性: 37.801796 Å^3
• 极化表面积: 119.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.11
• LOG S: -3.7
• 极化表面积: 125.09 Å^2
• 可自由旋转的化学键: 5