N,1,3-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 593997
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(c1sc2c(n1)n(nc2C)C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C16H16N6OS/c1-10-14-15(22(3)19-10)18-16(24-14)21(2)9-12-8-13(20-23-12)11-4-6-17-7-5-11/h4-8H,9H2,1-3H3
• InChIKey: FMYOLGGJZOQGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N,1,3-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N,1,3-trimethyl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2955463
• LogD (pH = 7.4): 2.3003697
• Log P: 2.3004317
• 摩尔折射率: 103.267 cm^3
• 极化性: 35.740505 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.53
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4