({4-cyclopropyl-5-[1-(pyrimidin-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 589886
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: n1(c(nnc1C1CCN(c2ncccn2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C17H25N7/c1-22(2)12-15-20-21-16(24(15)14-4-5-14)13-6-10-23(11-7-13)17-18-8-3-9-19-17/h3,8-9,13-14H,4-7,10-12H2,1-2H3
• InChIKey: HUOYKPZUVXWSCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(pyrimidin-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(pyrimidin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-[4-cyclopropyl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.24006768
• LogD (pH = 7.4): 0.7959445
• Log P: 0.8542144
• 摩尔折射率: 96.4824 cm^3
• 极化性: 35.37854 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.39
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5