1-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 329488
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: N1=C(C(=O)NC(c2c(nc(nc2)c2ccncc2)C)C)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C18H20N6O2/c1-11-14(10-20-17(21-11)13-6-8-19-9-7-13)12(2)22-18(26)15-4-5-16(25)24(3)23-15/h6-10,12H,4-5H2,1-3H3,(H,22,26)
• InChIKey: PFEWFJPSPKTKEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: 1-methyl-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.948259
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.96865
• LogD (pH = 7.4): 0.9713424
• Log P: 0.971378
• 摩尔折射率: 106.3193 cm^3
• 极化性: 36.842205 Å^3
• 极化表面积: 100.44 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: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -5.05
• 极化表面积: 100.44 Å^2
• 可自由旋转的化学键: 4