5-(2-{2-[(6-cyclopropylpyrimidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 706168
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1c(N2CC(OCC2)CCNc2cc(C3CC3)ncn2)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCOC(C1)CCNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C18H24N6O2/c1-23-18(25)8-14(10-22-23)24-6-7-26-15(11-24)4-5-19-17-9-16(13-2-3-13)20-12-21-17/h8-10,12-13,15H,2-7,11H2,1H3,(H,19,20,21)
• InChIKey: VJAKCEITTJBDJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-[(6-cyclopropylpyrimidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(2-{2-[(6-cyclopropylpyrimidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methylpyridazin-3-one
• 别名: 5-(2-{2-[(6-cyclopropyl-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): -0.022905938
• LogD (pH = 7.4): 0.35236806
• Log P: 0.36016533
• 摩尔折射率: 101.4132 cm^3
• 极化性: 36.754433 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: 1.41
• LOG S: -3.0
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6