6-(1-methyl-1H-imidazol-2-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyridazin-3-amine

• ChemBase编号: 441908
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(c2nnc(NCC(N3CCOCC3)c3cnccc3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H23N7O/c1-25-8-7-21-19(25)16-4-5-18(24-23-16)22-14-17(15-3-2-6-20-13-15)26-9-11-27-12-10-26/h2-8,13,17H,9-12,14H2,1H3,(H,22,24)
• InChIKey: NKIUCMKUBJIRGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methyl-1H-imidazol-2-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyridazin-3-amine
• IUPAC传统名: 6-(1-methylimidazol-2-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyridazin-3-amine
• 别名: 6-(1-methyl-1H-imidazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.568502
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.12332733
• LogD (pH = 7.4): 0.7095113
• Log P: 0.72557753
• 摩尔折射率: 116.0723 cm^3
• 极化性: 39.764984 Å^3
• 极化表面积: 80.99 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: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -0.71
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 6