4-{2-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 702413
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccnc(n1)C)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C16H19N5O3/c1-10-17-5-2-13(18-10)11-3-6-21(7-4-11)15(23)9-12-8-14(22)19-20-16(12)24/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,19,22)(H,20,24)
• InChIKey: XFNODGGBFLASJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-{2-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{2-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.110794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8761242
• LogD (pH = 7.4): -0.8765841
• Log P: -0.87580866
• 摩尔折射率: 86.5669 cm^3
• 极化性: 32.56913 Å^3
• 极化表面积: 104.29 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: 2
• Log P: -0.48
• LOG S: -2.5
• 极化表面积: 111.81 Å^2
• 可自由旋转的化学键: 3