3-[(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 458504
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n12c(ncn2)nc(cc1N1CCN(CC2(CCNC2)O)CC1)C
• Canonical SMILES: Cc1nc2ncnn2c(c1)N1CCN(CC1)CC1(O)CCNC1
• InChI: InChI=1S/C15H23N7O/c1-12-8-13(22-14(19-12)17-11-18-22)21-6-4-20(5-7-21)10-15(23)2-3-16-9-15/h8,11,16,23H,2-7,9-10H2,1H3
• InChIKey: NXBJDSLCRNXJEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0160675
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.1150565
• LogD (pH = 7.4): -3.790788
• Log P: -0.7941576
• 摩尔折射率: 99.4013 cm^3
• 极化性: 33.230072 Å^3
• 极化表面积: 81.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.02
• LOG S: 0.36
• 极化表面积: 81.82 Å^2
• 可自由旋转的化学键: 3