7-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase编号: 336387
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: n12c(nc(cc1nnc2)c1cc(C(N2CCCC2)C)ccc1)N
• Canonical SMILES: CC(c1cccc(c1)c1nc(N)n2c(c1)nnc2)N1CCCC1
• InChI: InChI=1S/C17H20N6/c1-12(22-7-2-3-8-22)13-5-4-6-14(9-13)15-10-16-21-19-11-23(16)17(18)20-15/h4-6,9-12H,2-3,7-8H2,1H3,(H2,18,20)
• InChIKey: QMHRZLPALDBSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC传统名: 7-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• 别名: 7-[3-(1-pyrrolidin-1-ylethyl)phenyl][1,2,4]triazolo[4,3-c]pyrimidin-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2445552
• LogD (pH = 7.4): -0.87386346
• Log P: 1.2529126
• 摩尔折射率: 93.789 cm^3
• 极化性: 35.467766 Å^3
• 极化表面积: 72.34 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.43
• 极化表面积: 72.34 Å^2
• 可自由旋转的化学键: 3