2-methyl-6-{[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]amino}heptan-2-ol

• ChemBase编号: 364901
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(c2nnc(NC(CCCC(O)(C)C)C)cc2)n(ccn1)C
• Canonical SMILES: CC(Nc1ccc(nn1)c1nccn1C)CCCC(O)(C)C
• InChI: InChI=1S/C16H25N5O/c1-12(6-5-9-16(2,3)22)18-14-8-7-13(19-20-14)15-17-10-11-21(15)4/h7-8,10-12,22H,5-6,9H2,1-4H3,(H,18,20)
• InChIKey: NKGLMDWFKHFNPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]amino}heptan-2-ol
• IUPAC传统名: 2-methyl-6-{[6-(1-methylimidazol-2-yl)pyridazin-3-yl]amino}heptan-2-ol
• 别名: 2-methyl-6-{[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]amino}heptan-2-ol

理论计算性质

JChem

• Acid pKa: 18.211077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8022122
• LogD (pH = 7.4): 1.8043541
• Log P: 1.8043815
• 摩尔折射率: 100.7319 cm^3
• 极化性: 33.883945 Å^3
• 极化表面积: 75.86 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: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.72
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 7