5-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 632731
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(C(=O)C2CN(Cc3cnc(nc3)N)CCC2)c(ccs1)C
• Canonical SMILES: Nc1ncc(cn1)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C16H20N4OS/c1-11-4-6-22-15(11)14(21)13-3-2-5-20(10-13)9-12-7-18-16(17)19-8-12/h4,6-8,13H,2-3,5,9-10H2,1H3,(H2,17,18,19)
• InChIKey: UXMKJWOVJNFDLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: {1-[(2-amino-5-pyrimidinyl)methyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.537259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7489232
• LogD (pH = 7.4): 2.107312
• Log P: 2.2505522
• 摩尔折射率: 89.8875 cm^3
• 极化性: 33.445206 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.6
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4