2-methyl-5-(2-{2-[(1-methylpiperidin-4-yl)amino]ethyl}morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 403475
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1c(N2CC(OCC2)CCNC2CCN(CC2)C)cnn(c1=O)C
• Canonical SMILES: CN1CCC(CC1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H29N5O2/c1-20-7-4-14(5-8-20)18-6-3-16-13-22(9-10-24-16)15-11-17(23)21(2)19-12-15/h11-12,14,16,18H,3-10,13H2,1-2H3
• InChIKey: AXBDKHXYFNMXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(2-{2-[(1-methylpiperidin-4-yl)amino]ethyl}morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(2-{2-[(1-methylpiperidin-4-yl)amino]ethyl}morpholin-4-yl)pyridazin-3-one
• 别名: 2-methyl-5-(2-{2-[(1-methyl-4-piperidinyl)amino]ethyl}-4-morpholinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.030011
• LogD (pH = 7.4): -4.112994
• Log P: -0.8340445
• 摩尔折射率: 96.3374 cm^3
• 极化性: 36.438583 Å^3
• 极化表面积: 60.41 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: 0.15
• LOG S: -3.08
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5