4-hydroxy-N-[2-(1H-imidazol-4-yl)ethyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 476418
• 分子式: C15H14N6O2
• 平均质量: 310.31066
• 单一同位素质量: 310.11782372
• SMILES: n1c(c(C(=O)NCCc2nc[nH]c2)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H14N6O2/c22-14(18-6-4-10-7-16-9-20-10)11-8-19-13(21-15(11)23)12-3-1-2-5-17-12/h1-3,5,7-9H,4,6H2,(H,16,20)(H,18,22)(H,19,21,23)
• InChIKey: FJPMNEAQQDZZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-(1H-imidazol-4-yl)ethyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(1H-imidazol-4-yl)ethyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[2-(1H-imidazol-4-yl)ethyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.62196
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5777869
• LogD (pH = 7.4): 1.3965962
• Log P: 1.4515347
• 摩尔折射率: 93.6186 cm^3
• 极化性: 31.492996 Å^3
• 极化表面积: 116.68 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: 6
• 质子供体: 3
• Log P: -0.15
• LOG S: -2.65
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5