5-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl}-N-phenylpyrimidin-2-amine

• ChemBase编号: 599628
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c12c(nc(s1)N)CCN(C(=O)c1cnc(nc1)Nc1ccccc1)C2
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C17H16N6OS/c18-16-22-13-6-7-23(10-14(13)25-16)15(24)11-8-19-17(20-9-11)21-12-4-2-1-3-5-12/h1-5,8-9H,6-7,10H2,(H2,18,22)(H,19,20,21)
• InChIKey: KYSPOOZVERRKCI-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}-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl}-N-phenylpyrimidin-2-amine
• 别名: 5-[(2-anilinopyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 12.808057
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8815068
• LogD (pH = 7.4): 1.9068459
• Log P: 1.907181
• 摩尔折射率: 96.5369 cm^3
• 极化性: 35.44318 Å^3
• 极化表面积: 97.03 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: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.41
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3