5-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl}-1-cyclopentylpiperidin-2-one

• ChemBase编号: 755399
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c12c(nc(s1)N)CCN(C(=O)C1CN(C(=O)CC1)C1CCCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)sc(n2)N)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H24N4O2S/c18-17-19-13-7-8-20(10-14(13)24-17)16(23)11-5-6-15(22)21(9-11)12-3-1-2-4-12/h11-12H,1-10H2,(H2,18,19)
• InChIKey: NQGJVNWFMHBQDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.546244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87746423
• LogD (pH = 7.4): 0.90280664
• Log P: 0.90314007
• 摩尔折射率: 92.3809 cm^3
• 极化性: 35.309048 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.49
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2