2-(2-methyl-1H-imidazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}propanamide

• ChemBase编号: 703302
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C(n2c(ncc2)C)C)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H26N6O2/c1-13(24-9-6-19-14(24)2)18(26)20-11-15-4-7-23(8-5-15)16-10-17(25)22(3)21-12-16/h6,9-10,12-13,15H,4-5,7-8,11H2,1-3H3,(H,20,26)
• InChIKey: KKNAJACSLYOVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-imidazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}propanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-2-(2-methylimidazol-1-yl)propanamide
• 别名: 2-(2-methyl-1H-imidazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.172772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4349668
• LogD (pH = 7.4): -0.6446458
• Log P: -0.43543857
• 摩尔折射率: 100.4804 cm^3
• 极化性: 37.30436 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.26
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5