N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 603871
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H22N4O2S/c1-9(2)15-19-12(5)13(23-15)14(21)17-6-7-20-11(4)8-10(3)18-16(20)22/h8-9H,6-7H2,1-5H3,(H,17,21)
• InChIKey: NUXUERPRHAEAAI-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]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.854966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.200586
• LogD (pH = 7.4): 1.2006431
• Log P: 1.2006439
• 摩尔折射率: 91.5613 cm^3
• 极化性: 33.908813 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 0.76
• LOG S: -2.29
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5