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

• ChemBase编号: 694392
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c(noc1CN(c1nc(C2CCCC2)ccn1)C)C1CC1
• Canonical SMILES: CN(c1nccc(n1)C1CCCC1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C16H21N5O/c1-21(10-14-19-15(20-22-14)12-6-7-12)16-17-9-8-13(18-16)11-4-2-3-5-11/h8-9,11-12H,2-7,10H2,1H3
• InChIKey: LULKMFKBEKPOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpyrimidin-2-amine
• 别名: 4-cyclopentyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-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): 3.5171587
• LogD (pH = 7.4): 3.5251956
• Log P: 3.5252993
• 摩尔折射率: 84.8689 cm^3
• 极化性: 31.203218 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: 2.7
• LOG S: -3.69
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5