4-(methoxymethyl)-6-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 667048
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(C(=O)C2CN(c3cc(ncn3)COC)CCC2)c(ccs1)C
• Canonical SMILES: COCc1ncnc(c1)N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C17H21N3O2S/c1-12-5-7-23-17(12)16(21)13-4-3-6-20(9-13)15-8-14(10-22-2)18-11-19-15/h5,7-8,11,13H,3-4,6,9-10H2,1-2H3
• InChIKey: GBTIOSBBVFIXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-6-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-(methoxymethyl)-6-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]pyrimidine
• 别名: {1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl}(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.3497925
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0988626
• LogD (pH = 7.4): 3.1187851
• Log P: 3.1190455
• 摩尔折射率: 92.4854 cm^3
• 极化性: 34.45897 Å^3
• 极化表面积: 55.32 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: 1.73
• LOG S: -3.09
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5