5-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxylic acid

• ChemBase编号: 481651
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: C(=O)(N1C(c2sc(cc2)C(=O)O)CCC1)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C17H20N4O3S/c1-10-11(9-18-17(19-10)20(2)3)15(22)21-8-4-5-12(21)13-6-7-14(25-13)16(23)24/h6-7,9,12H,4-5,8H2,1-3H3,(H,23,24)
• InChIKey: PTAYTZUIVNYCNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxylic acid
• 别名: 5-(1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-2-pyrrolidinyl)-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4604409
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.010991061
• LogD (pH = 7.4): -1.2589599
• Log P: 1.7686663
• 摩尔折射率: 96.3142 cm^3
• 极化性: 35.29312 Å^3
• 极化表面积: 86.63 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: 1
• Log P: 1.65
• LOG S: -3.24
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4