2-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 357293
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C18H23N5O3/c1-11-7-17(25)23(21-12(11)2)10-18(26)22-6-4-5-14(9-22)15-8-16(24)20-13(3)19-15/h7-8,14H,4-6,9-10H2,1-3H3,(H,19,20,24)
• InChIKey: NZOQUSWILFKTEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{2-[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-2-oxoethyl}-5,6-dimethyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.997044
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0992913
• LogD (pH = 7.4): 1.0992918
• Log P: 1.0993026
• 摩尔折射率: 97.2082 cm^3
• 极化性: 36.349594 Å^3
• 极化表面积: 98.99 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: 6
• 质子供体: 1
• Log P: -1.27
• LOG S: -2.03
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3