4-hydroxy-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 336399
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: n1c(c(C(=O)NCCN2C(CO)CCCC2)cnc1c1sccc1)O
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C17H22N4O3S/c22-11-12-4-1-2-7-21(12)8-6-18-16(23)13-10-19-15(20-17(13)24)14-5-3-9-25-14/h3,5,9-10,12,22H,1-2,4,6-8,11H2,(H,18,23)(H,19,20,24)
• InChIKey: RWUBFEXIRRZRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.46
• LOG S: -3.09
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 3
• LogD (pH = 5.5): -0.022143139
• LogD (pH = 7.4): 1.6993877
• Log P: 2.2128227
• 摩尔折射率: 107.4164 cm^3
• 极化性: 37.124477 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.688167
• 质子受体: 6