5-[2-(2-aminoethyl)morpholin-4-yl]-2-[3-(pyridin-3-yl)propyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 738692
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1c(N2CC(OCC2)CCN)cnn(c1=O)CCCc1cnccc1
• Canonical SMILES: NCCC1OCCN(C1)c1cnn(c(=O)c1)CCCc1cccnc1
• InChI: InChI=1S/C18H25N5O2/c19-6-5-17-14-22(9-10-25-17)16-11-18(24)23(21-13-16)8-2-4-15-3-1-7-20-12-15/h1,3,7,11-13,17H,2,4-6,8-10,14,19H2
• InChIKey: DRCJBDAQYFMDRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[3-(pyridin-3-yl)propyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[3-(pyridin-3-yl)propyl]pyridazin-3-one
• 别名: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-(3-pyridin-3-ylpropyl)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): -3.1680682
• LogD (pH = 7.4): -2.6084232
• Log P: -0.05340048
• 摩尔折射率: 97.9234 cm^3
• 极化性: 36.96674 Å^3
• 极化表面积: 84.05 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: 1
• Log P: 0.26
• LOG S: -1.94
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7