5-[2-(2-aminoethyl)morpholin-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 756276
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: n1(c(=O)cc(N2CC(OCC2)CCN)cn1)Cc1nc(cs1)C
• Canonical SMILES: NCCC1OCCN(C1)c1cnn(c(=O)c1)Cc1scc(n1)C
• InChI: InChI=1S/C15H21N5O2S/c1-11-10-23-14(18-11)9-20-15(21)6-12(7-17-20)19-4-5-22-13(8-19)2-3-16/h6-7,10,13H,2-5,8-9,16H2,1H3
• InChIKey: GAZRWWLKGWZZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridazin-3-one
• 别名: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7291708
• LogD (pH = 7.4): -3.259337
• Log P: -0.7056285
• 摩尔折射率: 89.8512 cm^3
• 极化性: 33.77118 Å^3
• 极化表面积: 84.05 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: -0.11
• LOG S: -2.87
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5