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

• ChemBase编号: 497319
• 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(c2c(nccn2)N(C)C)CCC1
• Canonical SMILES: CN(c1nccnc1N1CCCC(C1)c1nccn1Cc1ncsc1)C
• InChI: InChI=1S/C18H23N7S/c1-23(2)17-18(20-6-5-19-17)24-8-3-4-14(10-24)16-21-7-9-25(16)11-15-12-26-13-22-15/h5-7,9,12-14H,3-4,8,10-11H2,1-2H3
• InChIKey: OXFXYCKFABPGAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-3-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine
• 别名: N,N-dimethyl-3-{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): 1.146105
• LogD (pH = 7.4): 1.9597361
• Log P: 2.061522
• 摩尔折射率: 104.4616 cm^3
• 极化性: 38.455433 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: 1.24
• LOG S: -2.95
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5