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

• ChemBase编号: 416909
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1c(scc1CNC(=O)C1CN(C(C)C)CCC1)c1ncccn1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H23N5OS/c1-12(2)22-8-3-5-13(10-22)16(23)20-9-14-11-24-17(21-14)15-18-6-4-7-19-15/h4,6-7,11-13H,3,5,8-10H2,1-2H3,(H,20,23)
• InChIKey: HDEQISZBOWZGSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.887709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6464554
• LogD (pH = 7.4): -0.35098076
• Log P: 1.8756113
• 摩尔折射率: 115.4419 cm^3
• 极化性: 36.38052 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.66
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5