N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 666937
• 分子式: C18H18N8S
• 平均质量: 378.45412
• 单一同位素质量: 378.13751362
• SMILES: c12c(c(nc(n1)c1ncccc1)NCc1nc3n(c1)CCS3)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NCc1cn3c(n1)SCC3)nc(n2)c1ccccn1)C
• InChI: InChI=1S/C18H18N8S/c1-11-14-16(20-9-12-10-26-7-8-27-18(26)21-12)22-15(13-5-3-4-6-19-13)23-17(14)25(2)24-11/h3-6,10H,7-9H2,1-2H3,(H,20,22,23)
• InChIKey: DHXCJXWWDDVNCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.16409
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5602043
• LogD (pH = 7.4): 2.602305
• Log P: 2.60287
• 摩尔折射率: 128.2953 cm^3
• 极化性: 40.42747 Å^3
• 极化表面积: 86.34 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.42
• 极化表面积: 86.34 Å^2