5-cyclobutyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1,3,4-oxadiazol-2-amine

• ChemBase编号: 839148
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: o1c(nnc1NCC1(CC1)CN1CCN(CC1)C)C1CCC1
• Canonical SMILES: CN1CCN(CC1)CC1(CC1)CNc1nnc(o1)C1CCC1
• InChI: InChI=1S/C16H27N5O/c1-20-7-9-21(10-8-20)12-16(5-6-16)11-17-15-19-18-14(22-15)13-3-2-4-13/h13H,2-12H2,1H3,(H,17,19)
• InChIKey: FZUYMBBZSFKWDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclobutyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.756012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7505922
• LogD (pH = 7.4): 0.024114816
• Log P: 0.89281636
• 摩尔折射率: 88.9833 cm^3
• 极化性: 33.15255 Å^3
• 极化表面积: 57.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.74
• 极化表面积: 57.43 Å^2
• 可自由旋转的化学键: 6