(butan-2-yl)[(6-chloropyridin-3-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 597629
• 分子式: C16H20ClN3
• 平均质量: 289.8031
• 单一同位素质量: 289.13457534
• SMILES: N(Cc1cnc(Cl)cc1)(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1cccnc1)Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C16H20ClN3/c1-3-13(2)20(11-14-5-4-8-18-9-14)12-15-6-7-16(17)19-10-15/h4-10,13H,3,11-12H2,1-2H3
• InChIKey: MUUHWCIPLGKCDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(6-chloropyridin-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(6-chloropyridin-3-yl)methyl](pyridin-3-ylmethyl)sec-butylamine
• 别名: N-[(6-chloropyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.63324845
• LogD (pH = 7.4): 2.4067507
• Log P: 3.323898
• 摩尔折射率: 84.457 cm^3
• 极化性: 32.624096 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -1.49
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6