6-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 377489
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: c12c(nc(s1)N)CCN(c1ncc(C(=O)NCc3onc(c3)CCC)cc1)C2
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C19H22N6O2S/c1-2-3-13-8-14(27-24-13)10-22-18(26)12-4-5-17(21-9-12)25-7-6-15-16(11-25)28-19(20)23-15/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H2,20,23)(H,22,26)
• InChIKey: PWILKEZLZREUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(2-amino-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)-N-[(3-propylisoxazol-5-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.26116
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.142714
• LogD (pH = 7.4): 2.2570438
• Log P: 2.2586267
• 摩尔折射率: 108.8804 cm^3
• 极化性: 39.559456 Å^3
• 极化表面积: 110.17 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: 2
• Log P: 2.03
• LOG S: -3.84
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 6