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

• ChemBase编号: 437544
• 分子式: C15H21N3S
• 平均质量: 275.41234
• 单一同位素质量: 275.14561869
• SMILES: n1c(nccc1CN(C(c1sccc1)C)C)C(C)C
• Canonical SMILES: CN(C(c1cccs1)C)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C15H21N3S/c1-11(2)15-16-8-7-13(17-15)10-18(4)12(3)14-6-5-9-19-14/h5-9,11-12H,10H2,1-4H3
• InChIKey: ODQSRQQWAOJAPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2799892
• LogD (pH = 7.4): 3.7052245
• Log P: 3.8788784
• 摩尔折射率: 80.4899 cm^3
• 极化性: 31.119196 Å^3
• 极化表面积: 29.02 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: 2.48
• LOG S: -2.32
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5