methyl[1-(pyrimidin-4-yl)ethyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 489646
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: c1(cc(sc1)CN(C(c1ncncc1)C)C)CN1CCCC1
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C17H24N4S/c1-14(17-5-6-18-13-19-17)20(2)11-16-9-15(12-22-16)10-21-7-3-4-8-21/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3
• InChIKey: HZFPAENZDQNKDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyrimidin-4-yl)ethyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[1-(pyrimidin-4-yl)ethyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-pyrimidin-4-yl-N-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4856099
• LogD (pH = 7.4): 1.1602622
• Log P: 2.6259172
• 摩尔折射率: 92.8229 cm^3
• 极化性: 35.67435 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.6
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6