N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 652422
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1c(C(=O)NC(c2c(nc(nc2)N2CCCCCCC2)C)C)ccc(=O)n1C
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NC(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C20H28N6O2/c1-14(22-19(28)17-9-10-18(27)25(3)24-17)16-13-21-20(23-15(16)2)26-11-7-5-4-6-8-12-26/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,22,28)
• InChIKey: HXOUVGGIZOBJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-1-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.14517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1696482
• LogD (pH = 7.4): 2.178236
• Log P: 2.1783473
• 摩尔折射率: 109.8537 cm^3
• 极化性: 40.531254 Å^3
• 极化表面积: 90.79 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: 1
• Log P: 2.12
• LOG S: -5.96
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4