(butan-2-yl)[(6-methoxypyridin-3-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 334225
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N(Cc1cnc(cc1)OC)(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccncc1)Cc1ccc(nc1)OC)C
• InChI: InChI=1S/C17H23N3O/c1-4-14(2)20(12-15-7-9-18-10-8-15)13-16-5-6-17(21-3)19-11-16/h5-11,14H,4,12-13H2,1-3H3
• InChIKey: XBFNODGJMUCOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(6-methoxypyridin-3-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(6-methoxypyridin-3-yl)methyl](pyridin-4-ylmethyl)sec-butylamine
• 别名: N-[(6-methoxypyridin-3-yl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.105660826
• LogD (pH = 7.4): 1.8662897
• Log P: 2.9364624
• 摩尔折射率: 85.3676 cm^3
• 极化性: 33.228848 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.48
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7