2-({[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)-6-methylpyridin-3-ol

• ChemBase编号: 379261
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc(ccc1O)C)CN(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: Cc1ccc(c(n1)CN(Cc1cccnc1)CCCn1ccnc1)O
• InChI: InChI=1S/C19H23N5O/c1-16-5-6-19(25)18(22-16)14-24(13-17-4-2-7-20-12-17)10-3-9-23-11-8-21-15-23/h2,4-8,11-12,15,25H,3,9-10,13-14H2,1H3
• InChIKey: VAXXIEGBURCETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)-6-methylpyridin-3-ol
• IUPAC传统名: 2-({[3-(imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)-6-methylpyridin-3-ol
• 别名: 2-{[[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.40648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.502182
• LogD (pH = 7.4): 0.584998
• Log P: 0.780498
• 摩尔折射率: 97.7556 cm^3
• 极化性: 37.551613 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -0.84
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 8