5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 707550
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: S(=O)(=O)(CC1CN(Cc2cnc(nc2)N(C)C)CCC1)C
• Canonical SMILES: CN(c1ncc(cn1)CN1CCCC(C1)CS(=O)(=O)C)C
• InChI: InChI=1S/C14H24N4O2S/c1-17(2)14-15-7-13(8-16-14)10-18-6-4-5-12(9-18)11-21(3,19)20/h7-8,12H,4-6,9-11H2,1-3H3
• InChIKey: PTBOVIBHUXQYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• 别名: N,N-dimethyl-5-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.84073
• LogD (pH = 7.4): -0.06082726
• Log P: -0.032026283
• 摩尔折射率: 86.2718 cm^3
• 极化性: 33.079353 Å^3
• 极化表面积: 66.4 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: 0.0
• LOG S: -0.47
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5