N,N-dimethyl-6-[3-(morpholin-4-ylmethyl)phenyl]pyridazin-3-amine

• ChemBase编号: 478383
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1nc(c2cc(CN3CCOCC3)ccc2)ccc1N(C)C
• Canonical SMILES: CN(c1ccc(nn1)c1cccc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C17H22N4O/c1-20(2)17-7-6-16(18-19-17)15-5-3-4-14(12-15)13-21-8-10-22-11-9-21/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: QMFROTLYYVHSRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7462551
• LogD (pH = 7.4): 2.0964997
• Log P: 2.2342768
• 摩尔折射率: 90.8879 cm^3
• 极化性: 35.03263 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.16
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4