4-cyclopentyl-2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 670588
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H24N6O/c1-13-19-16(21-24-13)12-22-8-10-23(11-9-22)17-18-7-6-15(20-17)14-4-2-3-5-14/h6-7,14H,2-5,8-12H2,1H3
• InChIKey: ZHCJIINYROBRPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-cyclopentyl-2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 4-cyclopentyl-2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5506754
• LogD (pH = 7.4): 2.636238
• Log P: 2.6374438
• 摩尔折射率: 93.5198 cm^3
• 极化性: 34.568974 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.11
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4