1-(propan-2-yl)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 793199
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(nc(cs1)CCNC(=O)C1CCN(CC1)C(C)C)c1ncccn1
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NCCc1csc(n1)c1ncccn1)C
• InChI: InChI=1S/C18H25N5OS/c1-13(2)23-10-5-14(6-11-23)17(24)21-9-4-15-12-25-18(22-15)16-19-7-3-8-20-16/h3,7-8,12-14H,4-6,9-11H2,1-2H3,(H,21,24)
• InChIKey: GHLARZAITPDHHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}piperidine-4-carboxamide
• 别名: 1-isopropyl-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.319617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5539547
• LogD (pH = 7.4): -0.14175658
• Log P: 1.9204521
• 摩尔折射率: 120.2953 cm^3
• 极化性: 38.2186 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.29
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6