N-[(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide

• ChemBase编号: 866105
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: S(=O)(=O)(NCC1CN(Cc2cnc(nc2)N2CCCC2)CC1)C
• Canonical SMILES: CS(=O)(=O)NCC1CCN(C1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C15H25N5O2S/c1-23(21,22)18-10-13-4-7-19(11-13)12-14-8-16-15(17-9-14)20-5-2-3-6-20/h8-9,13,18H,2-7,10-12H2,1H3
• InChIKey: DTLYFFPXCSEJBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide
• IUPAC传统名: N-[(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide
• 别名: N-({1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.295212
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.071651
• LogD (pH = 7.4): -0.50620854
• Log P: -0.23358841
• 摩尔折射率: 91.7254 cm^3
• 极化性: 35.343822 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 0.2
• LOG S: -2.15
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5