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

• ChemBase编号: 526986
• 分子式: C17H30N6O2S
• 平均质量: 382.5241
• 单一同位素质量: 382.21509523
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCNS(=O)(=O)C)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCCNS(=O)(=O)C
• InChI: InChI=1S/C17H30N6O2S/c1-14-13-16(21-17(20-14)23-9-3-4-10-23)22-11-5-15(6-12-22)18-7-8-19-26(2,24)25/h13,15,18-19H,3-12H2,1-2H3
• InChIKey: YVSQZCCZKVIFOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.572297
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.5724416
• LogD (pH = 7.4): -1.8682564
• Log P: 0.23689416
• 摩尔折射率: 105.1225 cm^3
• 极化性: 40.08993 Å^3
• 极化表面积: 90.46 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: 2
• Log P: 1.3
• LOG S: -2.09
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6