N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 454482
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)c2cnc(nc2)C(C)C)CC1)C
• Canonical SMILES: O=C(c1cnc(nc1)C(C)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H26N6O2/c1-13(2)18-20-10-15(11-21-18)19(27)22-9-14-4-6-25(7-5-14)16-8-17(26)24(3)23-12-16/h8,10-14H,4-7,9H2,1-3H3,(H,22,27)
• InChIKey: SWCKPNOFSXODRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-isopropyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.180393
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.821554
• LogD (pH = 7.4): 0.8215628
• Log P: 0.8215636
• 摩尔折射率: 105.356 cm^3
• 极化性: 38.48926 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.94
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5