N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 366256
• 分子式: C13H17FN6
• 平均质量: 276.3126832
• 单一同位素质量: 276.14987279
• SMILES: c1(c2nnc(NC[C@H]3NC[C@H](C3)F)cc2)n(ccn1)C
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C13H17FN6/c1-20-5-4-15-13(20)11-2-3-12(19-18-11)17-8-10-6-9(14)7-16-10/h2-5,9-10,16H,6-8H2,1H3,(H,17,19)/t9-,10-/m0/s1
• InChIKey: OTTIXNLHMMJHKT-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.841942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7703178
• LogD (pH = 7.4): -1.2134123
• Log P: 0.203421
• 摩尔折射率: 86.4142 cm^3
• 极化性: 28.248014 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 0.03
• LOG S: -1.54
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4