5-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 345296
• 分子式: C18H16N6S
• 平均质量: 348.42484
• 单一同位素质量: 348.11571554
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C18H16N6S/c19-18-22-13-7-9-23(11-15(13)25-18)17-10-14(12-4-2-1-3-5-12)21-16-6-8-20-24(16)17/h1-6,8,10H,7,9,11H2,(H2,19,22)
• InChIKey: SNLVTNDPTATVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.750576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2868345
• LogD (pH = 7.4): 3.3236332
• Log P: 3.3241246
• 摩尔折射率: 108.7303 cm^3
• 极化性: 37.679413 Å^3
• 极化表面积: 72.34 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: 2.31
• LOG S: -3.71
• 极化表面积: 72.34 Å^2
• 可自由旋转的化学键: 2