(2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 381298
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c12c(CN(C(c3ncncc3)C)C)cccc1non2
• Canonical SMILES: CC(N(Cc1cccc2c1non2)C)c1ccncn1
• InChI: InChI=1S/C14H15N5O/c1-10(12-6-7-15-9-16-12)19(2)8-11-4-3-5-13-14(11)18-20-17-13/h3-7,9-10H,8H2,1-2H3
• InChIKey: AHBOTBPCMRVOBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)methyl(1-pyrimidin-4-ylethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.08808721
• LogD (pH = 7.4): 1.5315933
• Log P: 1.7158642
• 摩尔折射率: 75.9261 cm^3
• 极化性: 29.661325 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -1.1
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4