6-(methoxymethyl)-N-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 556669
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: c1(cc(ncn1)COC)N(Cc1sc(cc1)C)C
• Canonical SMILES: COCc1ncnc(c1)N(Cc1ccc(s1)C)C
• InChI: InChI=1S/C13H17N3OS/c1-10-4-5-12(18-10)7-16(2)13-6-11(8-17-3)14-9-15-13/h4-6,9H,7-8H2,1-3H3
• InChIKey: LNLMYUZUNMDVFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-methyl-N-[(5-methyl-2-thienyl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9805377
• LogD (pH = 7.4): 2.9925454
• Log P: 2.9927008
• 摩尔折射率: 75.0681 cm^3
• 极化性: 27.741877 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: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.55
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5