3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethyl-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 435192
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(c(n2c(ccc2C)C)c(c(s1)C)C)C(=O)NCc1nc([nH]c(=O)c1)C
• Canonical SMILES: Cc1nc(CNC(=O)c2sc(c(c2n2c(C)ccc2C)C)C)cc(=O)[nH]1
• InChI: InChI=1S/C19H22N4O2S/c1-10-6-7-11(2)23(10)17-12(3)13(4)26-18(17)19(25)20-9-15-8-16(24)22-14(5)21-15/h6-8H,9H2,1-5H3,(H,20,25)(H,21,22,24)
• InChIKey: LAAMUBMYNUHIGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethyl-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 3-(2,5-dimethylpyrrol-1-yl)-4,5-dimethyl-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]thiophene-2-carboxamide
• 别名: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethyl-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.279325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.644929
• LogD (pH = 7.4): 2.6399794
• Log P: 2.6450229
• 摩尔折射率: 115.5235 cm^3
• 极化性: 38.87305 Å^3
• 极化表面积: 75.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.59
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4