2-(5-methyl-4-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-pyrazol-1-yl)-4-(thiophen-2-yl)pyrimidine

• ChemBase编号: 794593
• 分子式: C21H20N6OS
• 平均质量: 404.4881
• 单一同位素质量: 404.14193029
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)C)c(n(c2nc(c3sccc3)ccn2)nc1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)c1cnn(c1C)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C21H20N6OS/c1-14-16(20(28)26-11-10-25-9-3-5-18(25)15(26)2)13-23-27(14)21-22-8-7-17(24-21)19-6-4-12-29-19/h3-9,12-13,15H,10-11H2,1-2H3
• InChIKey: QEGOKGZOFHMCCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-4-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-pyrazol-1-yl)-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-(5-methyl-4-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}pyrazol-1-yl)-4-(thiophen-2-yl)pyrimidine
• 别名: 1-methyl-2-({5-methyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.315193
• LogD (pH = 7.4): 3.3152018
• Log P: 3.315202
• 摩尔折射率: 113.301 cm^3
• 极化性: 43.110756 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 3.52
• LOG S: -5.72
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3