5-[2-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)-2-oxoethyl]-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 585325
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCN(c2nn3c(ncc3)cc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc2n(n1)ccn2)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H19N7O3/c1-21-16(26)12(11-19-17(21)27)10-15(25)23-8-6-22(7-9-23)14-3-2-13-18-4-5-24(13)20-14/h2-5,11H,6-10H2,1H3,(H,19,27)
• InChIKey: DJEYWCBHIUOAQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)-2-oxoethyl]-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-[2-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-2-oxoethyl]-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.558023
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.49847162
• LogD (pH = 7.4): -0.4597279
• Log P: -0.4589039
• 摩尔折射率: 107.6828 cm^3
• 极化性: 35.827644 Å^3
• 极化表面积: 103.15 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: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.45
• 极化表面积: 108.6 Å^2
• 可自由旋转的化学键: 3