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

• ChemBase编号: 514767
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc(ncc2)C(C)C)CC1)C
• Canonical SMILES: CC(c1nccc(n1)CN1CCC(C1)CNS(=O)(=O)C)C
• InChI: InChI=1S/C14H24N4O2S/c1-11(2)14-15-6-4-13(17-14)10-18-7-5-12(9-18)8-16-21(3,19)20/h4,6,11-12,16H,5,7-10H2,1-3H3
• InChIKey: JVAVOLMGGBGBNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.295083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60849607
• LogD (pH = 7.4): 0.5445987
• Log P: 0.6252168
• 摩尔折射率: 83.1134 cm^3
• 极化性: 33.00118 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: -0.48
• LOG S: -1.37
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5