5-ethyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 517720
• 分子式: C11H15N5S
• 平均质量: 249.3353
• 单一同位素质量: 249.10481651
• SMILES: c1(c(nns1)C)CN(c1ncc(cn1)CC)C
• Canonical SMILES: CCc1cnc(nc1)N(Cc1snnc1C)C
• InChI: InChI=1S/C11H15N5S/c1-4-9-5-12-11(13-6-9)16(3)7-10-8(2)14-15-17-10/h5-6H,4,7H2,1-3H3
• InChIKey: JNYANBJBKXOKCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidin-2-amine
• 别名: 5-ethyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3703072
• LogD (pH = 7.4): 2.3715596
• Log P: 2.3715758
• 摩尔折射率: 70.0253 cm^3
• 极化性: 25.280142 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.47
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4