4-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase编号: 831464
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(C(=O)N2CCC(c3nc(ncc3)N)CC2)sc(cc1)C
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C15H18N4OS/c1-10-2-3-13(21-10)14(20)19-8-5-11(6-9-19)12-4-7-17-15(16)18-12/h2-4,7,11H,5-6,8-9H2,1H3,(H2,16,17,18)
• InChIKey: BIXYLDGISFVPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• 别名: 4-{1-[(5-methyl-2-thienyl)carbonyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.530277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.154472
• LogD (pH = 7.4): 2.1573656
• Log P: 2.1574025
• 摩尔折射率: 84.5744 cm^3
• 极化性: 31.041136 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.53
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 2