N,N-dimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine

• ChemBase编号: 822957
• 分子式: C18H23N7S
• 平均质量: 369.48712
• 单一同位素质量: 369.17356477
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2nc(N(C)C)cnc2)CCC1
• Canonical SMILES: CN(c1cncc(n1)N1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C18H23N7S/c1-23(2)16-8-19-9-17(22-16)24-6-3-4-14(10-24)18-20-5-7-25(18)11-15-12-26-13-21-15/h5,7-9,12-14H,3-4,6,10-11H2,1-2H3
• InChIKey: DXFAUIWTIWUKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine
• 别名: N,N-dimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-pyrazinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1436447
• LogD (pH = 7.4): 1.9597033
• Log P: 2.061522
• 摩尔折射率: 104.4616 cm^3
• 极化性: 38.45495 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.42
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5