1-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 632468
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(N2CC(CC2)N(C)C)nc(c2ccc(cc2)C2CCCCC2)cnn1
• Canonical SMILES: CN(C1CCN(C1)c1nncc(n1)c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C21H29N5/c1-25(2)19-12-13-26(15-19)21-23-20(14-22-24-21)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h8-11,14,16,19H,3-7,12-13,15H2,1-2H3
• InChIKey: OTYLPWINKJJJJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

Provided by Chembridge

• Log P: 4.67
• LOG S: -4.54
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 108.5017 cm^3
• 极化性: 41.876324 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.83597964
• LogD (pH = 7.4): 2.4815323
• Log P: 3.9717066