1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-[3-(5-methylfuran-2-yl)butyl]piperazine

• ChemBase编号: 668645
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n12c(ncn2)nc(cc1N1CCN(CCC(c2oc(cc2)C)C)CC1)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCN(CC1)c1cc(C)nc2n1ncn2)C
• InChI: InChI=1S/C19H26N6O/c1-14(17-5-4-16(3)26-17)6-7-23-8-10-24(11-9-23)18-12-15(2)22-19-20-13-21-25(18)19/h4-5,12-14H,6-11H2,1-3H3
• InChIKey: FIWJPMMKBYQZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-[3-(5-methylfuran-2-yl)butyl]piperazine
• IUPAC传统名: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-[3-(5-methylfuran-2-yl)butyl]piperazine
• 别名: 5-methyl-7-{4-[3-(5-methyl-2-furyl)butyl]piperazin-1-yl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13596046
• LogD (pH = 7.4): 1.6262479
• Log P: 2.3149536
• 摩尔折射率: 114.0632 cm^3
• 极化性: 38.10007 Å^3
• 极化表面积: 62.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.77
• 极化表面积: 62.7 Å^2
• 可自由旋转的化学键: 5