({3-methyl-1-[2-(thiomorpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)[(5-methylpyrazin-2-yl)methyl]amine

• ChemBase编号: 491917
• 分子式: C17H26N6S
• 平均质量: 346.49354
• 单一同位素质量: 346.19396586
• SMILES: n1n(cc(c1C)CNCc1ncc(nc1)C)CCN1CCSCC1
• Canonical SMILES: Cc1cnc(cn1)CNCc1cn(nc1C)CCN1CCSCC1
• InChI: InChI=1S/C17H26N6S/c1-14-9-20-17(12-19-14)11-18-10-16-13-23(21-15(16)2)4-3-22-5-7-24-8-6-22/h9,12-13,18H,3-8,10-11H2,1-2H3
• InChIKey: QIYCZLUDLVSMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methyl-1-[2-(thiomorpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)[(5-methylpyrazin-2-yl)methyl]amine
• IUPAC传统名: ({3-methyl-1-[2-(thiomorpholin-4-yl)ethyl]pyrazol-4-yl}methyl)[(5-methylpyrazin-2-yl)methyl]amine
• 别名: 1-(5-methylpyrazin-2-yl)-N-{[3-methyl-1-(2-thiomorpholin-4-ylethyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8202014
• LogD (pH = 7.4): -0.70780486
• Log P: -0.027401516
• 摩尔折射率: 110.5482 cm^3
• 极化性: 38.495647 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -1.89
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7