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

• ChemBase编号: 508586
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c1(c(nns1)C)CN(C(=O)c1nc(nc(c1)C)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C12H15N5OS/c1-7-5-10(14-9(3)13-7)12(18)17(4)6-11-8(2)15-16-19-11/h5H,6H2,1-4H3
• InChIKey: QYALFCXLSFJTFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8116872
• LogD (pH = 7.4): 0.8117904
• Log P: 0.8117918
• 摩尔折射率: 73.7242 cm^3
• 极化性: 26.9569 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.42
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3