2-(dimethylamino)-4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidine-5-carboxamide

• ChemBase编号: 503824
• 分子式: C14H20N6OS2
• 平均质量: 352.4782
• 单一同位素质量: 352.11400129
• SMILES: c1(nc(c(C(=O)NCCCSc2sc(nn2)C)cn1)C)N(C)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C14H20N6OS2/c1-9-11(8-16-13(17-9)20(3)4)12(21)15-6-5-7-22-14-19-18-10(2)23-14/h8H,5-7H2,1-4H3,(H,15,21)
• InChIKey: YQNZQNMJKFYYRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.103849
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.009735
• LogD (pH = 7.4): 1.0107198
• Log P: 1.0107324
• 摩尔折射率: 96.6712 cm^3
• 极化性: 34.914852 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.83
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 7