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

• ChemBase编号: 839215
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2Cc3c(nc(s3)N)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C18H19N5OS/c1-11-9-12(2)23(21-11)14-5-3-13(4-6-14)17(24)22-8-7-15-16(10-22)25-18(19)20-15/h3-6,9H,7-8,10H2,1-2H3,(H2,19,20)
• InChIKey: QWPCBDXWXFMOBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.546202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.101746
• LogD (pH = 7.4): 2.1283796
• Log P: 2.1287296
• 摩尔折射率: 99.5433 cm^3
• 极化性: 37.06528 Å^3
• 极化表面积: 77.04 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: 1.3
• LOG S: -2.89
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2