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

• ChemBase编号: 739001
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: n12c(N3CCN(Cc4cnc(N(C)C)cc4)CC3)ccnc1nnc2
• Canonical SMILES: CN(c1ccc(cn1)CN1CCN(CC1)c1ccnc2n1cnn2)C
• InChI: InChI=1S/C17H22N8/c1-22(2)15-4-3-14(11-19-15)12-23-7-9-24(10-8-23)16-5-6-18-17-21-20-13-25(16)17/h3-6,11,13H,7-10,12H2,1-2H3
• InChIKey: QONLMPJGNBKZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)methyl]pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)methyl]pyridin-2-amine
• 别名: N,N-dimethyl-5-[(4-[1,2,4]triazolo[4,3-a]pyrimidin-5-ylpiperazin-1-yl)methyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.6480515
• LogD (pH = 7.4): -0.12327251
• Log P: 0.100599766
• 摩尔折射率: 101.9356 cm^3
• 极化性: 36.192303 Å^3
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.1
• LOG S: -2.06
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 4