4-(1-ethylpiperidin-3-yl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 454839
• 分子式: C13H22N4S
• 平均质量: 266.40558
• 单一同位素质量: 266.15651772
• SMILES: c12c(nc(s1)N)CCNC2C1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)C1NCCc2c1sc(n2)N
• InChI: InChI=1S/C13H22N4S/c1-2-17-7-3-4-9(8-17)11-12-10(5-6-15-11)16-13(14)18-12/h9,11,15H,2-8H2,1H3,(H2,14,16)
• InChIKey: UZMGXJDDFLOXRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethylpiperidin-3-yl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 4-(1-ethylpiperidin-3-yl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 4-(1-ethyl-3-piperidinyl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.737524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4634516
• LogD (pH = 7.4): -0.8142668
• Log P: 1.1934015
• 摩尔折射率: 75.7931 cm^3
• 极化性: 29.16073 Å^3
• 极化表面积: 54.18 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: 1.4
• LOG S: -1.61
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 5