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

• ChemBase编号: 573699
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C15H19N5OS/c1-11-6-17-12(7-16-11)8-19-15(21)13-9-18-14(22-13)10-20-4-2-3-5-20/h6-7,9H,2-5,8,10H2,1H3,(H,19,21)
• InChIKey: YZBBOQMKSPFBNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2895565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2964817
• LogD (pH = 7.4): -0.2925663
• Log P: -0.23887461
• 摩尔折射率: 84.8044 cm^3
• 极化性: 32.403366 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: 0.48
• LOG S: -1.93
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5