N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 718168
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1c(onc1CCNc1nc(c2cnccc2)ccn1)C1CCCC1
• Canonical SMILES: C1CCC(C1)c1onc(n1)CCNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C18H20N6O/c1-2-5-13(4-1)17-23-16(24-25-17)8-11-21-18-20-10-7-15(22-18)14-6-3-9-19-12-14/h3,6-7,9-10,12-13H,1-2,4-5,8,11H2,(H,20,21,22)
• InChIKey: RFDBFCFFOSVBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.4303255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9377365
• LogD (pH = 7.4): 2.964315
• Log P: 2.9646635
• 摩尔折射率: 95.9501 cm^3
• 极化性: 36.43692 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.43
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6