4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-5-carboxamide

• ChemBase编号: 854467
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NC2CC3(OC2)CCCC3)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C17H20N4O3S/c1-10-19-13(9-25-10)14-18-7-12(16(23)21-14)15(22)20-11-6-17(24-8-11)4-2-3-5-17/h7,9,11H,2-6,8H2,1H3,(H,20,22)(H,18,21,23)
• InChIKey: QXKVYJKGWMSFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-1-oxaspiro[4.4]non-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.591244
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.510128
• LogD (pH = 7.4): 2.50986
• Log P: 2.5101314
• 摩尔折射率: 103.5929 cm^3
• 极化性: 35.859344 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.08
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 3