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

• ChemBase编号: 343436
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(C(=O)N(C2CCSCC2)C)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccnc1)C1CCSCC1
• InChI: InChI=1S/C16H18N4O2S/c1-20(12-4-7-23-8-5-12)16(22)13-10-18-14(19-15(13)21)11-3-2-6-17-9-11/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,18,19,21)
• InChIKey: BMCQIBQKXUGQSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(pyridin-3-yl)-N-(thian-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(pyridin-3-yl)-N-(thian-4-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-pyridin-3-yl-N-(tetrahydro-2H-thiopyran-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.742897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2123435
• LogD (pH = 7.4): 2.2200255
• Log P: 2.22032
• 摩尔折射率: 101.5958 cm^3
• 极化性: 34.757122 Å^3
• 极化表面积: 79.21 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: 1
• Log P: 0.55
• LOG S: -2.08
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3