N-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide

• ChemBase编号: 622570
• 分子式: C12H23N5O2S
• 平均质量: 301.40832
• 单一同位素质量: 301.157246
• SMILES: n1c(nc(c(c1NCCN(S(=O)(=O)C)C)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCCN(S(=O)(=O)C)C)N(C)C
• InChI: InChI=1S/C12H23N5O2S/c1-9-10(2)14-12(16(3)4)15-11(9)13-7-8-17(5)20(6,18)19/h7-8H2,1-6H3,(H,13,14,15)
• InChIKey: JAFNEMGKAKVLMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide
• 别名: N-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-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): -1.4168322
• LogD (pH = 7.4): -0.103498325
• Log P: 0.28917024
• 摩尔折射率: 83.1282 cm^3
• 极化性: 30.755768 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.19
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5