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

• ChemBase编号: 539061
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: n1c(noc1CN(c1c2c(ncn1)CCC2)C)c1ncccc1
• Canonical SMILES: CN(c1ncnc2c1CCC2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H16N6O/c1-22(16-11-5-4-7-12(11)18-10-19-16)9-14-20-15(21-23-14)13-6-2-3-8-17-13/h2-3,6,8,10H,4-5,7,9H2,1H3
• InChIKey: XWRTUPHXDRFBSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5879402
• LogD (pH = 7.4): 2.883185
• Log P: 2.8886712
• 摩尔折射率: 97.3597 cm^3
• 极化性: 32.105053 Å^3
• 极化表面积: 80.83 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: 1.97
• LOG S: -3.13
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4