N-methyl-N-[2-({1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]methanesulfonamide

• ChemBase编号: 713436
• 分子式: C17H31N5O2S
• 平均质量: 369.52534
• 单一同位素质量: 369.21984626
• SMILES: S(=O)(=O)(N(CCNC1CCN(c2nc(nc(c2)C)C(C)C)CC1)C)C
• Canonical SMILES: Cc1cc(nc(n1)C(C)C)N1CCC(CC1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H31N5O2S/c1-13(2)17-19-14(3)12-16(20-17)22-9-6-15(7-10-22)18-8-11-21(4)25(5,23)24/h12-13,15,18H,6-11H2,1-5H3
• InChIKey: USGYTRMYCKLMGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-({1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]methanesulfonamide
• IUPAC传统名: N-(2-{[1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide
• 别名: N-(2-{[1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0152044
• LogD (pH = 7.4): -0.4495623
• Log P: 1.3387682
• 摩尔折射率: 101.9294 cm^3
• 极化性: 39.583607 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.08
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6