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

• ChemBase编号: 694683
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1c(N2CC(OCC2)CCNc2c(C(C)C)cncn2)cnn(c1=O)C
• Canonical SMILES: CC(c1cncnc1NCCC1OCCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C18H26N6O2/c1-13(2)16-10-19-12-21-18(16)20-5-4-15-11-24(6-7-26-15)14-8-17(25)23(3)22-9-14/h8-10,12-13,15H,4-7,11H2,1-3H3,(H,19,20,21)
• InChIKey: NZKCAIBFYRYXLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(2-{[5-(propan-2-yl)pyrimidin-4-yl]amino}ethyl)morpholin-4-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(2-{2-[(5-isopropylpyrimidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methylpyridazin-3-one
• 别名: 5-(2-{2-[(5-isopropyl-4-pyrimidinyl)amino]ethyl}-4-morpholinyl)-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5326863
• LogD (pH = 7.4): 0.6915176
• Log P: 0.6940081
• 摩尔折射率: 103.6133 cm^3
• 极化性: 37.474827 Å^3
• 极化表面积: 82.95 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: 1
• Log P: 1.7
• LOG S: -3.27
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6