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

• ChemBase编号: 318150
• 分子式: C12H15N5O2S
• 平均质量: 293.3448
• 单一同位素质量: 293.09464575
• SMILES: c1(nc(sc1)C)C(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1scc(n1)C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C12H15N5O2S/c1-7-5-10(18)17-12(15-7)14-4-3-13-11(19)9-6-20-8(2)16-9/h5-6H,3-4H2,1-2H3,(H,13,19)(H2,14,15,17,18)
• InChIKey: IOABBIGXISOHJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101961
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.28574657
• LogD (pH = 7.4): -0.26994458
• Log P: -0.26203564
• 摩尔折射率: 76.0834 cm^3
• 极化性: 27.832647 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: 4
• 质子供体: 3
• Log P: 0.73
• LOG S: -3.62
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5