4-hydroxy-N-[2-(pyridin-2-yl)ethyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 616851
• 分子式: C16H14N4O2S
• 平均质量: 326.37296
• 单一同位素质量: 326.08374671
• SMILES: n1c(c(C(=O)NCCc2ncccc2)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCCc1ccccn1
• InChI: InChI=1S/C16H14N4O2S/c21-15(18-8-6-11-4-1-2-7-17-11)12-10-19-14(20-16(12)22)13-5-3-9-23-13/h1-5,7,9-10H,6,8H2,(H,18,21)(H,19,20,22)
• InChIKey: LIHARIPLEGYBOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-(pyridin-2-yl)ethyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(pyridin-2-yl)ethyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-pyridin-2-ylethyl)-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.676692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8455706
• LogD (pH = 7.4): 2.8890233
• Log P: 2.8898418
• 摩尔折射率: 97.9257 cm^3
• 极化性: 33.332905 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -1.49
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5