4-(2-{[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]amino}ethyl)benzene-1-sulfonamide

• ChemBase编号: 512707
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC1CCN(c2nc(ccn2)C)CC1)N
• Canonical SMILES: Cc1ccnc(n1)N1CCC(CC1)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H25N5O2S/c1-14-6-10-21-18(22-14)23-12-8-16(9-13-23)20-11-7-15-2-4-17(5-3-15)26(19,24)25/h2-6,10,16,20H,7-9,11-13H2,1H3,(H2,19,24,25)
• InChIKey: QCWQWVQZPSCUSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]amino}ethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-(2-{[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]amino}ethyl)benzenesulfonamide
• 别名: 4-(2-{[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]amino}ethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.576327
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0069714
• LogD (pH = 7.4): -1.2975225
• Log P: 0.793615
• 摩尔折射率: 103.3703 cm^3
• 极化性: 39.92861 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.22
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6