N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 427875
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C19H20N4O2S/c1-13-17(10-21-18(23-13)16-3-2-5-20-9-16)19(25)22-8-15(11-24)7-14-4-6-26-12-14/h2-6,9-10,12,15,24H,7-8,11H2,1H3,(H,22,25)
• InChIKey: URYPMJLRGXBJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.479648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.547486
• LogD (pH = 7.4): 1.5556968
• Log P: 1.5558031
• 摩尔折射率: 111.919 cm^3
• 极化性: 38.759262 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7