2-(4-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 677808
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c12c(nc(s1)N)CCN(C(=O)C1CCN(CC(=O)N)CC1)C2
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C14H21N5O2S/c15-12(20)8-18-4-1-9(2-5-18)13(21)19-6-3-10-11(7-19)22-14(16)17-10/h9H,1-8H2,(H2,15,20)(H2,16,17)
• InChIKey: JQQWQZPXAOBFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(4-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl}piperidin-1-yl)acetamide
• 别名: 2-{4-[(2-amino-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)carbonyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.80482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7409713
• LogD (pH = 7.4): -1.2090836
• Log P: -0.98452836
• 摩尔折射率: 84.403 cm^3
• 极化性: 32.063057 Å^3
• 极化表面积: 105.55 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: 2
• Log P: -0.94
• LOG S: -2.07
• 极化表面积: 105.55 Å^2
• 可自由旋转的化学键: 3