2-methyl-5-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 851541
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2ncc(nc2)C)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H20N6OS/c1-13-7-21-16(8-20-13)18(25)24-5-2-3-14(9-24)17-19-4-6-23(17)10-15-11-26-12-22-15/h4,6-8,11-12,14H,2-3,5,9-10H2,1H3
• InChIKey: KHJWBKFBZQVANN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-methyl-5-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrazine
• 别名: 2-methyl-5-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16932437
• LogD (pH = 7.4): 0.44590223
• Log P: 0.47173208
• 摩尔折射率: 98.0687 cm^3
• 极化性: 37.20315 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.79
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4