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

• ChemBase编号: 717941
• 分子式: C15H15N5O2S2
• 平均质量: 361.4419
• 单一同位素质量: 361.06671675
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NC(c2nc(sc2)C)C)cn1)O
• Canonical SMILES: Cc1scc(n1)C(NC(=O)c1cnc(nc1O)c1csc(n1)C)C
• InChI: InChI=1S/C15H15N5O2S2/c1-7(11-5-23-8(2)18-11)17-14(21)10-4-16-13(20-15(10)22)12-6-24-9(3)19-12/h4-7H,1-3H3,(H,17,21)(H,16,20,22)
• InChIKey: KTARCZSZCYXOHZ-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-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.584819
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7882972
• LogD (pH = 7.4): 2.788878
• Log P: 2.7891643
• 摩尔折射率: 101.9134 cm^3
• 极化性: 34.737465 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.12
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 4