2-{[(1-methyl-1H-imidazol-2-yl)methyl](pyridin-3-ylmethyl)amino}butan-1-ol

• ChemBase编号: 345696
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(n(ccn1)C)CN(Cc1cnccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1nccn1C)Cc1cccnc1)CO
• InChI: InChI=1S/C15H22N4O/c1-3-14(12-20)19(10-13-5-4-6-16-9-13)11-15-17-7-8-18(15)2/h4-9,14,20H,3,10-12H2,1-2H3
• InChIKey: UNXOTGZXQOCQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-methyl-1H-imidazol-2-yl)methyl](pyridin-3-ylmethyl)amino}butan-1-ol
• IUPAC传统名: 2-{[(1-methylimidazol-2-yl)methyl](pyridin-3-ylmethyl)amino}butan-1-ol
• 别名: 2-[[(1-methyl-1H-imidazol-2-yl)methyl](pyridin-3-ylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41026038
• LogD (pH = 7.4): 0.7620735
• Log P: 0.84881115
• 摩尔折射率: 79.47 cm^3
• 极化性: 30.787428 Å^3
• 极化表面积: 54.18 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: 1
• Log P: 0.36
• LOG S: 0.56
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7