5-({ethyl[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 489826
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1c(noc1CCC)CN(Cc1cnc(nc1)NC(C)C)CC
• Canonical SMILES: CCCc1onc(n1)CN(Cc1cnc(nc1)NC(C)C)CC
• InChI: InChI=1S/C16H26N6O/c1-5-7-15-20-14(21-23-15)11-22(6-2)10-13-8-17-16(18-9-13)19-12(3)4/h8-9,12H,5-7,10-11H2,1-4H3,(H,17,18,19)
• InChIKey: TVKRLLGTNHMMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({ethyl[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-({ethyl[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-isopropylpyrimidin-2-amine
• 别名: 5-({ethyl[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.503512
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3317735
• LogD (pH = 7.4): 2.5162199
• Log P: 2.5191598
• 摩尔折射率: 93.7288 cm^3
• 极化性: 34.24902 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.35
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 9