4-hydroxy-2-(pyridin-4-yl)-N-(thiolan-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 373123
• 分子式: C14H14N4O2S
• 平均质量: 302.35156
• 单一同位素质量: 302.08374671
• SMILES: n1c(c(C(=O)NC2CCSC2)cnc1c1ccncc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccncc1)NC1CSCC1
• InChI: InChI=1S/C14H14N4O2S/c19-13(17-10-3-6-21-8-10)11-7-16-12(18-14(11)20)9-1-4-15-5-2-9/h1-2,4-5,7,10H,3,6,8H2,(H,17,19)(H,16,18,20)
• InChIKey: LBBVAHWVYPSNLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(pyridin-4-yl)-N-(thiolan-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(pyridin-4-yl)-N-(thiolan-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-pyridin-4-yl-N-(tetrahydro-3-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.781376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7640622
• LogD (pH = 7.4): 1.7655414
• Log P: 1.7657381
• 摩尔折射率: 91.9877 cm^3
• 极化性: 31.081924 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.01
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 3