N-methyl-2-({2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-3-carboxamide

• ChemBase编号: 341055
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1c(N2CC(OCC2)CCNc2c(C(=O)NC)cccn2)cnn(c1=O)C
• Canonical SMILES: CNC(=O)c1cccnc1NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H24N6O3/c1-19-18(26)15-4-3-6-20-17(15)21-7-5-14-12-24(8-9-27-14)13-10-16(25)23(2)22-11-13/h3-4,6,10-11,14H,5,7-9,12H2,1-2H3,(H,19,26)(H,20,21)
• InChIKey: OYBREUARDUHIMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-({2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-3-carboxamide
• 别名: N-methyl-2-({2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}amino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.155009
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.32988057
• LogD (pH = 7.4): -0.12428358
• Log P: -0.12084676
• 摩尔折射率: 104.5764 cm^3
• 极化性: 37.636105 Å^3
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.01
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6