4-hydroxy-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 789082
• 分子式: C18H13N5O3S
• 平均质量: 379.39252
• 单一同位素质量: 379.0739103
• SMILES: n1c(c(C(=O)NCc2cc(no2)c2ncccc2)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C18H13N5O3S/c24-17(12-10-20-16(22-18(12)25)15-5-3-7-27-15)21-9-11-8-14(23-26-11)13-4-1-2-6-19-13/h1-8,10H,9H2,(H,21,24)(H,20,22,25)
• InChIKey: UKDPXRNFBVVRTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.660932
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3099544
• LogD (pH = 7.4): 3.3097353
• Log P: 3.309966
• 摩尔折射率: 109.4602 cm^3
• 极化性: 38.438606 Å^3
• 极化表面积: 114.03 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: 7
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.91
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 5