2-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 493407
• 分子式: C12H15N5O2S
• 平均质量: 293.3448
• 单一同位素质量: 293.09464575
• SMILES: N(c1nccs1)C(=O)C(NCc1[nH]c(=O)cc(n1)C)C
• Canonical SMILES: O=C(C(NCc1nc(C)cc(=O)[nH]1)C)Nc1nccs1
• InChI: InChI=1S/C12H15N5O2S/c1-7-5-10(18)16-9(15-7)6-14-8(2)11(19)17-12-13-3-4-20-12/h3-5,8,14H,6H2,1-2H3,(H,13,17,19)(H,15,16,18)
• InChIKey: YTTAWSZLWINHJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 2-{[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 2-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]amino}-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 9.102918
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.89977175
• LogD (pH = 7.4): -0.022114275
• Log P: 0.025531542
• 摩尔折射率: 76.8406 cm^3
• 极化性: 28.468206 Å^3
• 极化表面积: 95.48 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: 3
• Log P: -0.92
• LOG S: -1.87
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5