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

• ChemBase编号: 792206
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: c1(c(ccs1)C)CN(Cc1cnc(nc1)OC)C
• Canonical SMILES: COc1ncc(cn1)CN(Cc1sccc1C)C
• InChI: InChI=1S/C13H17N3OS/c1-10-4-5-18-12(10)9-16(2)8-11-6-14-13(17-3)15-7-11/h4-7H,8-9H2,1-3H3
• InChIKey: TZVNMVXNIFXSEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxypyrimidin-5-yl)methyl](methyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: [(2-methoxypyrimidin-5-yl)methyl](methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: 1-(2-methoxypyrimidin-5-yl)-N-methyl-N-[(3-methyl-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): 0.3472353
• LogD (pH = 7.4): 2.086697
• Log P: 2.6630228
• 摩尔折射率: 74.2179 cm^3
• 极化性: 28.11723 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: 2.33
• LOG S: -2.11
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5