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

• ChemBase编号: 416051
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: n1c(scc1CNC(=O)C1CN(CC(=O)N)CCC1)c1ncccn1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C16H20N6O2S/c17-13(23)9-22-6-1-3-11(8-22)15(24)20-7-12-10-25-16(21-12)14-18-4-2-5-19-14/h2,4-5,10-11H,1,3,6-9H2,(H2,17,23)(H,20,24)
• InChIKey: PXZQDBLEYXKSPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.693462
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.167714
• LogD (pH = 7.4): -0.51828235
• Log P: -0.15240054
• 摩尔折射率: 114.1813 cm^3
• 极化性: 35.809315 Å^3
• 极化表面积: 114.1 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: 6
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.35
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 6