N-(1,3-dimethyl-1H-pyrazol-5-yl)-5-{[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 337659
• 分子式: C19H21N7OS
• 平均质量: 395.48134
• 单一同位素质量: 395.15282933
• SMILES: c1(n(nc(c1)C)C)Nc1ncc(s1)CN(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(Cc1cnc(s1)Nc1cc(nn1C)C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H21N7OS/c1-13-8-18(26(3)23-13)22-19-21-10-16(28-19)12-25(2)11-15-9-17(24-27-15)14-4-6-20-7-5-14/h4-10H,11-12H2,1-3H3,(H,21,22)
• InChIKey: HJZHUJZOPDXTLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.100701
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6982652
• LogD (pH = 7.4): 2.1311157
• Log P: 2.3029947
• 摩尔折射率: 118.8403 cm^3
• 极化性: 41.842373 Å^3
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.85
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 7