2-methyl-6-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 719597
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CC(c2nc([nH]c(=O)c2)C)CCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCC(C1)c1nc(C)[nH]c(=O)c1
• InChI: InChI=1S/C19H21N5O2S/c1-11-5-6-17(27-11)15-8-16(23-22-15)19(26)24-7-3-4-13(10-24)14-9-18(25)21-12(2)20-14/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,22,23)(H,20,21,25)
• InChIKey: CFOYCTQSHQZKFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-{1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}-3H-pyrimidin-4-one
• 别名: 2-methyl-6-(1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.795327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6262517
• LogD (pH = 7.4): 1.6101329
• Log P: 1.6264828
• 摩尔折射率: 105.8075 cm^3
• 极化性: 40.02217 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.4
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3