N-methyl-6-(1-methyl-1H-imidazol-2-yl)-N-[(3-methyl-1H-indol-2-yl)methyl]pyridazin-3-amine

• ChemBase编号: 505552
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1([nH]c2c(c1C)cccc2)CN(c1nnc(c2n(ccn2)C)cc1)C
• Canonical SMILES: CN(c1ccc(nn1)c1nccn1C)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C19H20N6/c1-13-14-6-4-5-7-15(14)21-17(13)12-25(3)18-9-8-16(22-23-18)19-20-10-11-24(19)2/h4-11,21H,12H2,1-3H3
• InChIKey: NSLGADUVWRDKND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.757462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2488465
• LogD (pH = 7.4): 3.2507646
• Log P: 3.2507892
• 摩尔折射率: 111.7054 cm^3
• 极化性: 38.81014 Å^3
• 极化表面积: 62.63 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.27
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4