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

• ChemBase编号: 374227
• 分子式: C16H27N5O5S
• 平均质量: 401.48108
• 单一同位素质量: 401.17328999
• SMILES: S(=O)(=O)(N1CC(OCC1)CNCc1cnc(nc1)N(CC(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CNCC1OCCN(C1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H27N5O5S/c1-4-25-15(22)12-20(2)16-18-8-13(9-19-16)7-17-10-14-11-21(5-6-26-14)27(3,23)24/h8-9,14,17H,4-7,10-12H2,1-3H3
• InChIKey: AYSCFIFULKGGPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.7224593
• LogD (pH = 7.4): -2.008118
• Log P: -1.0425562
• 摩尔折射率: 100.5832 cm^3
• 极化性: 39.465065 Å^3
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.4
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 9