N-{2-[(pyridin-3-yl)amino]ethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 360627
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCCNc1cccnc1
• InChI: InChI=1S/C16H21N5OS/c22-16(19-7-6-18-13-4-3-5-17-10-13)14-11-20-15(23-14)12-21-8-1-2-9-21/h3-5,10-11,18H,1-2,6-9,12H2,(H,19,22)
• InChIKey: MMUYKGZVAKBFRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(pyridin-3-yl)amino]ethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-ylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[2-(pyridin-3-ylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.454461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0192755
• LogD (pH = 7.4): 0.25675598
• Log P: 0.31598163
• 摩尔折射率: 92.5622 cm^3
• 极化性: 34.50233 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.79
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7