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

• ChemBase编号: 488415
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2Cc3c(nc(s3)N)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C19H21N5OS/c1-12-9-13(2)24(22-12)10-14-3-5-15(6-4-14)18(25)23-8-7-16-17(11-23)26-19(20)21-16/h3-6,9H,7-8,10-11H2,1-2H3,(H2,20,21)
• InChIKey: CLQJLRCVLOCYDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]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)methyl]benzoyl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]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): 2.1668072
• LogD (pH = 7.4): 2.194876
• Log P: 2.1952443
• 摩尔折射率: 114.6976 cm^3
• 极化性: 38.160027 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.71
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3