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

• ChemBase编号: 481544
• 分子式: C13H18N6OS
• 平均质量: 306.38662
• 单一同位素质量: 306.12628023
• SMILES: c1(nc(c(C(=O)NCc2nnc(s2)CC)cn1)C)N(C)C
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C13H18N6OS/c1-5-10-17-18-11(21-10)7-14-12(20)9-6-15-13(19(3)4)16-8(9)2/h6H,5,7H2,1-4H3,(H,14,20)
• InChIKey: SYSPTSIOHZYWOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.756787
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43754643
• LogD (pH = 7.4): 0.43852544
• Log P: 0.4385381
• 摩尔折射率: 84.0019 cm^3
• 极化性: 30.004156 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.46
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5