1,4,6-trimethyl-2-oxo-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 670094
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C17H22N4O2S/c1-11-9-12(2)20(3)16(23)14(11)15(22)18-7-5-13-10-24-17-19-6-4-8-21(13)17/h9-10H,4-8H2,1-3H3,(H,18,22)
• InChIKey: GDBHJIVDZPMZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-2-oxo-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,4,6-trimethyl-2-oxo-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyridine-3-carboxamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.255808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4937994
• LogD (pH = 7.4): -0.2426387
• Log P: -0.12642744
• 摩尔折射率: 99.8796 cm^3
• 极化性: 36.513348 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.71
• 极化表面积: 66.7 Å^2
• 可自由旋转的化学键: 4