5-(3-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-oxopropyl)imidazolidine-2,4-dione

• ChemBase编号: 396736
• 分子式: C12H15N5O3S
• 平均质量: 309.3442
• 单一同位素质量: 309.08956037
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C12H15N5O3S/c13-11-14-6-3-4-17(5-8(6)21-11)9(18)2-1-7-10(19)16-12(20)15-7/h7H,1-5H2,(H2,13,14)(H2,15,16,19,20)
• InChIKey: WAHSQJPTTBAESB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-oxopropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-oxopropyl)imidazolidine-2,4-dione
• 别名: 5-[3-(2-amino-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)-3-oxopropyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.6320505
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1791635
• LogD (pH = 7.4): -1.1562985
• Log P: -1.1534561
• 摩尔折射率: 74.4566 cm^3
• 极化性: 28.19839 Å^3
• 极化表面积: 117.42 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: 4
• 质子供体: 3
• Log P: -1.58
• LOG S: -1.42
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 3