N-[(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-yl)methyl]methanesulfonamide

• ChemBase编号: 716432
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc(ncc2)C(C)C)CCC1)C
• Canonical SMILES: CC(c1nccc(n1)CN1CCCC(C1)CNS(=O)(=O)C)C
• InChI: InChI=1S/C15H26N4O2S/c1-12(2)15-16-7-6-14(18-15)11-19-8-4-5-13(10-19)9-17-22(3,20)21/h6-7,12-13,17H,4-5,8-11H2,1-3H3
• InChIKey: DOJMMSQCDXNDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-yl)methyl]methanesulfonamide
• IUPAC传统名: N-({1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)methanesulfonamide
• 别名: N-({1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.304374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.072691046
• LogD (pH = 7.4): 0.98353374
• Log P: 1.0454559
• 摩尔折射率: 87.7144 cm^3
• 极化性: 34.8376 Å^3
• 极化表面积: 75.19 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: -0.08
• LOG S: -1.81
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5