N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-methylpyridazin-3-amine

• ChemBase编号: 776492
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: n1oc(c(c1C)CCCNc1nnc(cc1)C)C
• Canonical SMILES: Cc1ccc(nn1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C13H18N4O/c1-9-6-7-13(16-15-9)14-8-4-5-12-10(2)17-18-11(12)3/h6-7H,4-5,8H2,1-3H3,(H,14,16)
• InChIKey: JWUPGXQKQOPAFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-methylpyridazin-3-amine
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-methylpyridazin-3-amine
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-methyl-3-pyridazinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0894679
• LogD (pH = 7.4): 1.1270878
• Log P: 1.1275891
• 摩尔折射率: 74.015 cm^3
• 极化性: 26.009151 Å^3
• 极化表面积: 63.84 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: 1
• Log P: 1.39
• LOG S: -2.18
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5