6-(2-methyl-1,3-thiazol-4-yl)-2-[4-(piperazin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 624735
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c(c2nc(sc2)C)cc(=O)[nH]c1c1ccc(CN2CCNCC2)cc1
• Canonical SMILES: Cc1scc(n1)c1nc([nH]c(=O)c1)c1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C19H21N5OS/c1-13-21-17(12-26-13)16-10-18(25)23-19(22-16)15-4-2-14(3-5-15)11-24-8-6-20-7-9-24/h2-5,10,12,20H,6-9,11H2,1H3,(H,22,23,25)
• InChIKey: DPWGXIUVFDAFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methyl-1,3-thiazol-4-yl)-2-[4-(piperazin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2-methyl-1,3-thiazol-4-yl)-2-[4-(piperazin-1-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(2-methyl-1,3-thiazol-4-yl)-2-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.834242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9733124
• LogD (pH = 7.4): -0.6031475
• Log P: 0.5650289
• 摩尔折射率: 104.2785 cm^3
• 极化性: 39.374825 Å^3
• 极化表面积: 69.62 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: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.41
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4