4-hydroxy-2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-5-carboxamide

• ChemBase编号: 508792
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(C(=O)NC2CCN(CC2)C2CCSCC2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H24N4O2S/c1-11-17-10-14(15(21)18-11)16(22)19-12-2-6-20(7-3-12)13-4-8-23-9-5-13/h10,12-13H,2-9H2,1H3,(H,19,22)(H,17,18,21)
• InChIKey: FYNGYIWIKMMABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.959439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0155752
• LogD (pH = 7.4): -0.5181911
• Log P: 1.2802854
• 摩尔折射率: 93.5204 cm^3
• 极化性: 35.317917 Å^3
• 极化表面积: 78.35 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: 0.63
• LOG S: -2.19
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3