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

• ChemBase编号: 514297
• 分子式: C13H18N6OS
• 平均质量: 306.38662
• 单一同位素质量: 306.12628023
• SMILES: c1(c(nns1)C)CN(C(=O)c1c(nc(nc1)N(C)C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)N(C)C)Cc1snnc1C
• InChI: InChI=1S/C13H18N6OS/c1-8-10(6-14-13(15-8)18(3)4)12(20)19(5)7-11-9(2)16-17-21-11/h6H,7H2,1-5H3
• InChIKey: LPRNLLOVEKJBLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8419784
• LogD (pH = 7.4): 0.84293604
• Log P: 0.84294826
• 摩尔折射率: 83.8464 cm^3
• 极化性: 30.014494 Å^3
• 极化表面积: 75.11 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: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.37
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4