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

• ChemBase编号: 701123
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ncc(nc2)C)CC1)Cc1ncsc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H20N6OS/c1-13-8-21-16(9-20-13)18(25)23-5-2-14(3-6-23)17-19-4-7-24(17)10-15-11-26-12-22-15/h4,7-9,11-12,14H,2-3,5-6,10H2,1H3
• InChIKey: OPFKJBMPTFAJJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-methyl-5-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrazine
• 别名: 2-methyl-5-({4-[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): -0.33923602
• LogD (pH = 7.4): 0.28843156
• Log P: 0.31582463
• 摩尔折射率: 98.2227 cm^3
• 极化性: 37.203243 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: -0.53
• LOG S: -2.74
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4