4-hydroxy-N-[3-(1H-indazol-1-yl)propyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 552113
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: n1c(c(C(=O)NCCCn2ncc3c2cccc3)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C19H17N5O2S/c25-18(14-12-21-17(23-19(14)26)16-7-3-10-27-16)20-8-4-9-24-15-6-2-1-5-13(15)11-22-24/h1-3,5-7,10-12H,4,8-9H2,(H,20,25)(H,21,23,26)
• InChIKey: FZWIKGFFGUQVKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[3-(1H-indazol-1-yl)propyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[3-(indazol-1-yl)propyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[3-(1H-indazol-1-yl)propyl]-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.677042
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3536677
• LogD (pH = 7.4): 3.3534615
• Log P: 3.3536844
• 摩尔折射率: 125.4783 cm^3
• 极化性: 40.36203 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.56
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6