[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 620898
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(CN(C(Cc2nccnc2)C)C)c([nH]nc1C)C
• Canonical SMILES: CC(N(Cc1c(C)n[nH]c1C)C)Cc1nccnc1
• InChI: InChI=1S/C14H21N5/c1-10(7-13-8-15-5-6-16-13)19(4)9-14-11(2)17-18-12(14)3/h5-6,8,10H,7,9H2,1-4H3,(H,17,18)
• InChIKey: ZQAZZEUKICDJDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• Acid pKa: 15.047317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2800627
• LogD (pH = 7.4): -0.5241757
• Log P: 0.573946
• 摩尔折射率: 76.9241 cm^3
• 极化性: 29.11401 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -0.9
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5