N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 390970
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1c(c2c(nc1c1ccccc1)CCC2)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: CN(c1nc(nc2c1CCC2)c1ccccc1)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C21H23N5O/c1-26(13-12-18-23-21(27-25-18)15-10-11-15)20-16-8-5-9-17(16)22-19(24-20)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3
• InChIKey: ZDZAYVARGNCKQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-phenyl-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): 4.8318872
• LogD (pH = 7.4): 5.232946
• Log P: 5.2414994
• 摩尔折射率: 116.6116 cm^3
• 极化性: 39.449547 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.47
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6