2-{[(5-ethylpyridin-2-yl)methyl](pyridin-2-ylmethyl)amino}butan-1-ol

• ChemBase编号: 857783
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N(Cc1ncc(cc1)CC)(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccccn1)Cc1ccc(cn1)CC)CO
• InChI: InChI=1S/C18H25N3O/c1-3-15-8-9-17(20-11-15)13-21(18(4-2)14-22)12-16-7-5-6-10-19-16/h5-11,18,22H,3-4,12-14H2,1-2H3
• InChIKey: ISLFXDADBFEGOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-ethylpyridin-2-yl)methyl](pyridin-2-ylmethyl)amino}butan-1-ol
• IUPAC传统名: 2-{[(5-ethylpyridin-2-yl)methyl](pyridin-2-ylmethyl)amino}butan-1-ol
• 别名: 2-[[(5-ethylpyridin-2-yl)methyl](pyridin-2-ylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6887875
• LogD (pH = 7.4): 2.5384605
• Log P: 2.5737002
• 摩尔折射率: 88.7324 cm^3
• 极化性: 34.934658 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -0.82
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 8