2,6-dimethoxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidine-4-carboxamide

• ChemBase编号: 355050
• 分子式: C12H15N5O3S
• 平均质量: 309.3442
• 单一同位素质量: 309.08956037
• SMILES: c1(c(nns1)C)CN(C(=O)c1nc(nc(c1)OC)OC)C
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C12H15N5O3S/c1-7-9(21-16-15-7)6-17(2)11(18)8-5-10(19-3)14-12(13-8)20-4/h5H,6H2,1-4H3
• InChIKey: SEQVEFHHZCEWEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethoxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2684987
• LogD (pH = 7.4): 1.2684995
• Log P: 1.2684996
• 摩尔折射率: 77.6942 cm^3
• 极化性: 28.578772 Å^3
• 极化表面积: 90.33 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: 7
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.06
• 极化表面积: 90.33 Å^2
• 可自由旋转的化学键: 5