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

• ChemBase编号: 657303
• 分子式: C15H15N5O2S2
• 平均质量: 361.4419
• 单一同位素质量: 361.06671675
• SMILES: n1c(c(C(=O)NCCCc2nc(sc2)N)cnc1c1sccc1)O
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C15H15N5O2S2/c16-15-19-9(8-24-15)3-1-5-17-13(21)10-7-18-12(20-14(10)22)11-4-2-6-23-11/h2,4,6-8H,1,3,5H2,(H2,16,19)(H,17,21)(H,18,20,22)
• InChIKey: QIOIQBMJBNFXMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.677103
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.8263118
• LogD (pH = 7.4): 2.8881023
• Log P: 2.8891892
• 摩尔折射率: 104.2197 cm^3
• 极化性: 35.052013 Å^3
• 极化表面积: 114.02 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: 5
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.28
• 极化表面积: 114.02 Å^2
• 可自由旋转的化学键: 6