N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 501863
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H20N4O2S/c1-10-8-11(2)19(15(21)18-10)7-6-16-14(20)5-4-13-12(3)17-9-22-13/h8-9H,4-7H2,1-3H3,(H,16,20)
• InChIKey: PYGMQYFVRNCIFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.322368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2584575
• LogD (pH = 7.4): 0.2587869
• Log P: 0.2587911
• 摩尔折射率: 86.7256 cm^3
• 极化性: 32.345722 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.36
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6