5-(4-methanesulfonylpiperazine-1-carbonyl)-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 753331
• 分子式: C13H21N5O3S
• 平均质量: 327.40254
• 单一同位素质量: 327.13651056
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(nc(nc2)N(C)C)C)CC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H21N5O3S/c1-10-11(9-14-13(15-10)16(2)3)12(19)17-5-7-18(8-6-17)22(4,20)21/h9H,5-8H2,1-4H3
• InChIKey: ZTCSWBDLLXJXDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methanesulfonylpiperazine-1-carbonyl)-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-(4-methanesulfonylpiperazine-1-carbonyl)-N,N,4-trimethylpyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-{[4-(methylsulfonyl)-1-piperazinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1659882
• LogD (pH = 7.4): -1.1650316
• Log P: -1.1650194
• 摩尔折射率: 84.4825 cm^3
• 极化性: 31.870722 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.62
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2