[5-({[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)furan-2-yl]methanol

• ChemBase编号: 583098
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1cn(cc1)CCCN(Cc1oc(cc1)CO)Cc1cnccc1
• Canonical SMILES: OCc1ccc(o1)CN(Cc1cccnc1)CCCn1ccnc1
• InChI: InChI=1S/C18H22N4O2/c23-14-18-5-4-17(24-18)13-22(12-16-3-1-6-19-11-16)9-2-8-21-10-7-20-15-21/h1,3-7,10-11,15,23H,2,8-9,12-14H2
• InChIKey: FRHHPQZWUNHVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({[3-(imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)furan-2-yl]methanol
• 别名: (5-{[[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.7260065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2594182
• LogD (pH = 7.4): -0.053783324
• Log P: 0.60122794
• 摩尔折射率: 92.9466 cm^3
• 极化性: 35.401104 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: 0.18
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 9