ethyl 2-({5-[(4-methanesulfonamidopiperidin-1-yl)methyl]pyrimidin-2-yl}(methyl)amino)acetate

• ChemBase编号: 837967
• 分子式: C16H27N5O4S
• 平均质量: 385.48168
• 单一同位素质量: 385.17837537
• SMILES: S(=O)(=O)(NC1CCN(Cc2cnc(nc2)N(CC(=O)OCC)C)CC1)C
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CN1CCC(CC1)NS(=O)(=O)C)C
• InChI: InChI=1S/C16H27N5O4S/c1-4-25-15(22)12-20(2)16-17-9-13(10-18-16)11-21-7-5-14(6-8-21)19-26(3,23)24/h9-10,14,19H,4-8,11-12H2,1-3H3
• InChIKey: AUNKWKDCQSVOHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({5-[(4-methanesulfonamidopiperidin-1-yl)methyl]pyrimidin-2-yl}(methyl)amino)acetate
• IUPAC传统名: ethyl 2-({5-[(4-methanesulfonamidopiperidin-1-yl)methyl]pyrimidin-2-yl}(methyl)amino)acetate
• 别名: ethyl {methyl[5-({4-[(methylsulfonyl)amino]piperidin-1-yl}methyl)pyrimidin-2-yl]amino}acetate

理论计算性质

JChem

• Acid pKa: 11.531857
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9680872
• LogD (pH = 7.4): -0.800325
• Log P: -0.71628934
• 摩尔折射率: 99.6685 cm^3
• 极化性: 38.728027 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.09
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 8