2-amino-N-[2-(dimethylsulfamoyl)ethyl]-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 768434
• 分子式: C12H21N5O3S
• 平均质量: 315.39184
• 单一同位素质量: 315.13651056
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(=O)NCCS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C12H21N5O3S/c1-8(2)9-7-10(16-12(13)15-9)11(18)14-5-6-21(19,20)17(3)4/h7-8H,5-6H2,1-4H3,(H,14,18)(H2,13,15,16)
• InChIKey: HBAMWECBYYRJCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(dimethylsulfamoyl)ethyl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-[2-(dimethylsulfamoyl)ethyl]-6-isopropylpyrimidine-4-carboxamide
• 别名: 2-amino-N-{2-[(dimethylamino)sulfonyl]ethyl}-6-isopropylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.11927
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.37308925
• LogD (pH = 7.4): -0.37258512
• Log P: -0.37257862
• 摩尔折射率: 80.7798 cm^3
• 极化性: 30.75821 Å^3
• 极化表面积: 118.28 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: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.19
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 5