methyl(pyrazin-2-ylmethyl){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 650746
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: s1c(ccc1CN(Cc1nccnc1)C)CN1CCCC1
• Canonical SMILES: CN(Cc1nccnc1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C16H22N4S/c1-19(11-14-10-17-6-7-18-14)12-15-4-5-16(21-15)13-20-8-2-3-9-20/h4-7,10H,2-3,8-9,11-13H2,1H3
• InChIKey: ISIHJYZKPQHDEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyrazin-2-ylmethyl){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl(pyrazin-2-ylmethyl){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-pyrazin-2-yl-N-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -2.1872623
• LogD (pH = 7.4): 0.020642588
• Log P: 1.6777577
• 摩尔折射率: 87.135 cm^3
• 极化性: 33.830967 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 1.0
• LOG S: -1.25
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4