[(2-methoxypyrimidin-5-yl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 661485
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: n1c(noc1C)CN(Cc1cnc(nc1)OC)C
• Canonical SMILES: COc1ncc(cn1)CN(Cc1noc(n1)C)C
• InChI: InChI=1S/C11H15N5O2/c1-8-14-10(15-18-8)7-16(2)6-9-4-12-11(17-3)13-5-9/h4-5H,6-7H2,1-3H3
• InChIKey: KTPXWKGLBDDTSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxypyrimidin-5-yl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: [(2-methoxypyrimidin-5-yl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: 1-(2-methoxypyrimidin-5-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.49696037
• LogD (pH = 7.4): 0.58593047
• Log P: 0.5871912
• 摩尔折射率: 66.8543 cm^3
• 极化性: 24.641232 Å^3
• 极化表面积: 77.17 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: 7
• 质子供体: 0
• Log P: -0.16
• LOG S: -1.18
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5