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

• ChemBase编号: 738150
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: s1c(ccc1CN(Cc1nccnc1)C)C1OCCC1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCO1)Cc1cnccn1
• InChI: InChI=1S/C15H19N3OS/c1-18(10-12-9-16-6-7-17-12)11-13-4-5-15(20-13)14-3-2-8-19-14/h4-7,9,14H,2-3,8,10-11H2,1H3
• InChIKey: VWFRWJKEOSBWBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6655527
• LogD (pH = 7.4): 1.6244403
• Log P: 1.6719048
• 摩尔折射率: 79.8296 cm^3
• 极化性: 31.156866 Å^3
• 极化表面积: 38.25 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: 0.99
• LOG S: -1.15
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5