N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 569843
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(noc1C(C)C)CN(c1c2c(ncn1)CCC2)C
• Canonical SMILES: CN(c1ncnc2c1CCC2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C14H19N5O/c1-9(2)14-17-12(18-20-14)7-19(3)13-10-5-4-6-11(10)15-8-16-13/h8-9H,4-7H2,1-3H3
• InChIKey: GPVYRBFGPYFIDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7746696
• LogD (pH = 7.4): 3.0720744
• Log P: 3.077617
• 摩尔折射率: 78.3033 cm^3
• 极化性: 28.175346 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.76
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4