(2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine

• ChemBase编号: 784726
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c12c(non1)ccc(c2)CN(Cc1nc(ncc1)C(C)C)C
• Canonical SMILES: CN(Cc1ccc2c(c1)non2)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C16H19N5O/c1-11(2)16-17-7-6-13(18-16)10-21(3)9-12-4-5-14-15(8-12)20-22-19-14/h4-8,11H,9-10H2,1-3H3
• InChIKey: LPSXUGKOTPEQDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)[(2-isopropylpyrimidin-4-yl)methyl]methylamine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)[(2-isopropylpyrimidin-4-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.903622
• LogD (pH = 7.4): 3.0082662
• Log P: 3.0788283
• 摩尔折射率: 85.258 cm^3
• 极化性: 33.26855 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.01
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5