2-(2-methyl-1,3-thiazol-4-yl)-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 755038
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CC(CC2)COCCC)cn1)O
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C17H22N4O3S/c1-3-6-24-9-12-4-5-21(8-12)17(23)13-7-18-15(20-16(13)22)14-10-25-11(2)19-14/h7,10,12H,3-6,8-9H2,1-2H3,(H,18,20,22)
• InChIKey: LULAGEQCQWAJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-5-{[3-(propoxymethyl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.584894
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6337073
• LogD (pH = 7.4): 2.6334352
• Log P: 2.6337109
• 摩尔折射率: 106.443 cm^3
• 极化性: 36.573853 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.44
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6