6-chloro-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridazin-3-amine

• ChemBase编号: 627447
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: c1(Oc2c(cccc2C)C)c(CNc2nnc(Cl)cc2)cccn1
• Canonical SMILES: Clc1ccc(nn1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C18H17ClN4O/c1-12-5-3-6-13(2)17(12)24-18-14(7-4-10-20-18)11-21-16-9-8-15(19)22-23-16/h3-10H,11H2,1-2H3,(H,21,23)
• InChIKey: GXIDUTPJJWUUKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridazin-3-amine
• IUPAC传统名: 6-chloro-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridazin-3-amine
• 别名: 6-chloro-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.076122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.295314
• LogD (pH = 7.4): 4.2956448
• Log P: 4.295649
• 摩尔折射率: 99.2302 cm^3
• 极化性: 36.016262 Å^3
• 极化表面积: 59.93 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: 3.39
• LOG S: -4.58
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5