N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 332439
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(Nc1nnc(c2n(ccn2)C)cc1)C(C)C
• Canonical SMILES: CC(C(c1nc2c([nH]1)ccc(c2)C)Nc1ccc(nn1)c1nccn1C)C
• InChI: InChI=1S/C20H23N7/c1-12(2)18(19-22-14-6-5-13(3)11-16(14)23-19)24-17-8-7-15(25-26-17)20-21-9-10-27(20)4/h5-12,18H,1-4H3,(H,22,23)(H,24,26)
• InChIKey: XKVZHAJVGRSAIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: 6-(1-methyl-1H-imidazol-2-yl)-N-[2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)propyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.661101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1705213
• LogD (pH = 7.4): 3.40827
• Log P: 3.4124444
• 摩尔折射率: 118.2336 cm^3
• 极化性: 41.590427 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 3.04
• LOG S: -4.43
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5