N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 428095
• 分子式: C22H25N5OS
• 平均质量: 407.5318
• 单一同位素质量: 407.17798145
• SMILES: N1(Cc2nc(c(nc2C)C)C)C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1nc(C)c(nc1C)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C22H25N5OS/c1-14-15(2)25-19(16(3)24-14)11-27-10-4-5-21(27)22(28)26-18-8-6-17(7-9-18)20-12-29-13-23-20/h6-9,12-13,21H,4-5,10-11H2,1-3H3,(H,26,28)
• InChIKey: NNLFUFAJVFNOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.065119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4810708
• LogD (pH = 7.4): 2.15562
• Log P: 2.1767876
• 摩尔折射率: 115.16 cm^3
• 极化性: 45.18486 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: 3.13
• LOG S: -4.69
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5