methyl({[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl})[1-(thiophen-2-yl)ethyl]amine

• ChemBase编号: 636332
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c1(ncc(CN(C(c2sccc2)C)C)cn1)N1CCCC1
• Canonical SMILES: CN(C(c1cccs1)C)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C16H22N4S/c1-13(15-6-5-9-21-15)19(2)12-14-10-17-16(18-11-14)20-7-3-4-8-20/h5-6,9-11,13H,3-4,7-8,12H2,1-2H3
• InChIKey: YKTVWFDOYNZPQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl})[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: methyl({[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl})[1-(thiophen-2-yl)ethyl]amine
• 别名: N-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8036313
• LogD (pH = 7.4): 2.5636427
• Log P: 3.237689
• 摩尔折射率: 89.1019 cm^3
• 极化性: 33.44606 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.1
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5