N-ethyl-6-[2-(morpholin-4-ylmethyl)phenyl]pyridazin-3-amine

• ChemBase编号: 596504
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1nc(NCC)ccc1c1c(CN2CCOCC2)cccc1
• Canonical SMILES: CCNc1ccc(nn1)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C17H22N4O/c1-2-18-17-8-7-16(19-20-17)15-6-4-3-5-14(15)13-21-9-11-22-12-10-21/h3-8H,2,9-13H2,1H3,(H,18,20)
• InChIKey: GQXAZPBKNLBGIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[2-(morpholin-4-ylmethyl)phenyl]pyridazin-3-amine
• IUPAC传统名: N-ethyl-6-[2-(morpholin-4-ylmethyl)phenyl]pyridazin-3-amine
• 别名: N-ethyl-6-[2-(morpholin-4-ylmethyl)phenyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 19.701347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3527693
• LogD (pH = 7.4): 1.7820759
• Log P: 1.955819
• 摩尔折射率: 91.4017 cm^3
• 极化性: 35.033928 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.57
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5