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

• ChemBase编号: 393691
• 分子式: C19H19N9
• 平均质量: 373.41446
• 单一同位素质量: 373.17634165
• SMILES: n12c(ncn2)nc(cc1N1CCN(c2nc(c3cnccc3)ccn2)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)c2nccc(n2)c2cccnc2)n2c(n1)ncn2
• InChI: InChI=1S/C19H19N9/c1-14-11-17(28-19(24-14)22-13-23-28)26-7-9-27(10-8-26)18-21-6-4-16(25-18)15-3-2-5-20-12-15/h2-6,11-13H,7-10H2,1H3
• InChIKey: QUVDJFBMNBYLIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.8252892
• LogD (pH = 7.4): 1.849854
• Log P: 1.8501763
• 摩尔折射率: 117.6445 cm^3
• 极化性: 40.051 Å^3
• 极化表面积: 88.23 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: 0
• Log P: 0.95
• LOG S: -3.4
• 极化表面积: 88.23 Å^2
• 可自由旋转的化学键: 3