4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(oxolan-2-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 506947
• 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)N(CCCC2OCCC2)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C17H22N4O3S/c1-11-19-14(10-25-11)15-18-9-13(16(22)20-15)17(23)21(2)7-3-5-12-6-4-8-24-12/h9-10,12H,3-8H2,1-2H3,(H,18,20,22)
• InChIKey: CHGVOOZTSBUIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(oxolan-2-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(oxolan-2-yl)propyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(tetrahydrofuran-2-yl)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.588207
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.688439
• LogD (pH = 7.4): 2.6881688
• Log P: 2.6884422
• 摩尔折射率: 106.3414 cm^3
• 极化性: 36.57387 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: 0.18
• LOG S: -3.31
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6