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

• ChemBase编号: 338364
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C14H19N5O2S/c1-9-7-13(21)19-14(18-9)16-6-5-15-12(20)4-3-11-10(2)17-8-22-11/h7-8H,3-6H2,1-2H3,(H,15,20)(H2,16,18,19,21)
• InChIKey: CTSOODQMFBQNCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101942
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.102245316
• LogD (pH = 7.4): -0.09025689
• Log P: -0.082407065
• 摩尔折射率: 85.1967 cm^3
• 极化性: 31.672283 Å^3
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.67
• LOG S: -2.28
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7