[(2-methoxypyrimidin-5-yl)methyl](2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 659275
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: c1(c(ccs1)C)CN(Cc1cnc(nc1)OC)CC(C)C
• Canonical SMILES: COc1ncc(cn1)CN(Cc1sccc1C)CC(C)C
• InChI: InChI=1S/C16H23N3OS/c1-12(2)9-19(11-15-13(3)5-6-21-15)10-14-7-17-16(20-4)18-8-14/h5-8,12H,9-11H2,1-4H3
• InChIKey: MYYZTSMGVWEURD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxypyrimidin-5-yl)methyl](2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: [(2-methoxypyrimidin-5-yl)methyl](2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: N-[(2-methoxypyrimidin-5-yl)methyl]-2-methyl-N-[(3-methyl-2-thienyl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86934364
• LogD (pH = 7.4): 2.5692122
• Log P: 3.907326
• 摩尔折射率: 87.9621 cm^3
• 极化性: 33.63691 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.66
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7