2-{[(1-methyl-1H-imidazol-2-yl)methyl](pyridin-4-ylmethyl)amino}ethan-1-ol

• ChemBase编号: 626939
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: c1(n(ccn1)C)CN(Cc1ccncc1)CCO
• Canonical SMILES: OCCN(Cc1nccn1C)Cc1ccncc1
• InChI: InChI=1S/C13H18N4O/c1-16-7-6-15-13(16)11-17(8-9-18)10-12-2-4-14-5-3-12/h2-7,18H,8-11H2,1H3
• InChIKey: BPLFRLAAHNCJTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-methyl-1H-imidazol-2-yl)methyl](pyridin-4-ylmethyl)amino}ethan-1-ol
• IUPAC传统名: 2-{[(1-methylimidazol-2-yl)methyl](pyridin-4-ylmethyl)amino}ethanol
• 别名: 2-[[(1-methyl-1H-imidazol-2-yl)methyl](pyridin-4-ylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0306739
• LogD (pH = 7.4): -0.13317375
• Log P: -0.09028625
• 摩尔折射率: 70.5272 cm^3
• 极化性: 27.103777 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: 0.61
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6