3-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-2-(thiophen-3-ylmethyl)propan-1-ol

• ChemBase编号: 865192
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n12c(nc(cc1NCC(Cc1cscc1)CO)C(C)C)ccn2
• Canonical SMILES: OCC(Cc1cscc1)CNc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C17H22N4OS/c1-12(2)15-8-17(21-16(20-15)3-5-19-21)18-9-14(10-22)7-13-4-6-23-11-13/h3-6,8,11-12,14,18,22H,7,9-10H2,1-2H3
• InChIKey: AETHISWKDAUAIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-2-(thiophen-3-ylmethyl)propan-1-ol
• IUPAC传统名: 3-({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2-(thiophen-3-ylmethyl)propan-1-ol
• 别名: 3-[(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-(3-thienylmethyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.420028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7978828
• LogD (pH = 7.4): 2.7979293
• Log P: 2.79793
• 摩尔折射率: 104.3895 cm^3
• 极化性: 35.12242 Å^3
• 极化表面积: 62.45 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: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.87
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 7