4-cyclopentyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 843977
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(nc(C2CCCC2)ccn1)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(c1nccc(n1)C1CCCC1)C
• InChI: InChI=1S/C15H21N5O/c1-3-13-18-19-14(21-13)10-20(2)15-16-9-8-12(17-15)11-6-4-5-7-11/h8-9,11H,3-7,10H2,1-2H3
• InChIKey: YPINDRBMXRCXBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2313588
• LogD (pH = 7.4): 2.2394447
• Log P: 2.239549
• 摩尔折射率: 82.2224 cm^3
• 极化性: 30.088188 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: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.07
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5