2,5-dimethyl-3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrazine

• ChemBase编号: 526949
• 分子式: C15H24N4
• 平均质量: 260.37786
• 单一同位素质量: 260.20009679
• SMILES: N1(c2nc(cnc2C)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1nc(C)cnc1C
• InChI: InChI=1S/C15H24N4/c1-11-8-16-13(3)15(17-11)18-9-14(10-18)19-7-5-4-6-12(19)2/h8,12,14H,4-7,9-10H2,1-3H3
• InChIKey: ARSHDEBHYICHEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrazine
• IUPAC传统名: 2,5-dimethyl-3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrazine
• 别名: 2,5-dimethyl-3-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.81630635
• LogD (pH = 7.4): 0.9506857
• Log P: 1.6769705
• 摩尔折射率: 77.9504 cm^3
• 极化性: 29.848783 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.35
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2