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

• ChemBase编号: 505528
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCCc1ncccc1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCCc1ccccn1
• InChI: InChI=1S/C16H20N4OS/c21-16(18-8-6-13-5-1-2-7-17-13)14-11-19-15(22-14)12-20-9-3-4-10-20/h1-2,5,7,11H,3-4,6,8-10,12H2,(H,18,21)
• InChIKey: GSITVPAGZAUTLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.466952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.018542077
• LogD (pH = 7.4): 1.029987
• Log P: 1.0844404
• 摩尔折射率: 87.0692 cm^3
• 极化性: 33.349247 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.02
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6