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

• ChemBase编号: 601133
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1c(N2CC(OCC2)CCNc2nc(ccn2)NCC)cnn(c1=O)C
• Canonical SMILES: CCNc1ccnc(n1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H25N7O2/c1-3-18-15-5-7-20-17(22-15)19-6-4-14-12-24(8-9-26-14)13-10-16(25)23(2)21-11-13/h5,7,10-11,14H,3-4,6,8-9,12H2,1-2H3,(H2,18,19,20,22)
• InChIKey: URBDDNDDRBJZOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.985148
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.3356665
• LogD (pH = 7.4): -0.26069215
• Log P: -0.042628955
• 摩尔折射率: 104.3109 cm^3
• 极化性: 36.87027 Å^3
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.23
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 7