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

• ChemBase编号: 859482
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(C(=O)Nc1nccs1)C
• Canonical SMILES: O=C(C(NCCn1c(C)cc(nc1=O)C)C)Nc1nccs1
• InChI: InChI=1S/C14H19N5O2S/c1-9-8-10(2)19(14(21)17-9)6-4-15-11(3)12(20)18-13-16-5-7-22-13/h5,7-8,11,15H,4,6H2,1-3H3,(H,16,18,20)
• InChIKey: KVXGJTPTMHNFAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.585828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6963613
• LogD (pH = 7.4): -0.0010280579
• Log P: 0.49510625
• 摩尔折射率: 86.533 cm^3
• 极化性: 32.125256 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.95
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6