4-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 615190
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: S(=O)(=O)(N1CCN(Cc2cnc(nc2)C2CCCCC2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN(CC1)Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C17H29N5O2S/c1-20(2)25(23,24)22-10-8-21(9-11-22)14-15-12-18-17(19-13-15)16-6-4-3-5-7-16/h12-13,16H,3-11,14H2,1-2H3
• InChIKey: UWJHEJHQNZQLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9977097
• LogD (pH = 7.4): 1.1867019
• Log P: 1.1897318
• 摩尔折射率: 99.582 cm^3
• 极化性: 39.31809 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: -0.22
• LOG S: -1.99
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3