5-(hydroxymethyl)-2-methyl-4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}pyridin-3-ol

• ChemBase编号: 537834
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(c(ncc1CO)C)O)CN1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCCN(CC1)c1ccncc1C)O)C
• InChI: InChI=1S/C19H26N4O2/c1-14-10-20-5-4-18(14)23-7-3-6-22(8-9-23)12-17-16(13-24)11-21-15(2)19(17)25/h4-5,10-11,24-25H,3,6-9,12-13H2,1-2H3
• InChIKey: DWIAIEVAYIQXKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}pyridin-3-ol
• 别名: 5-(hydroxymethyl)-2-methyl-4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.103861
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0844188
• LogD (pH = 7.4): -1.3121234
• Log P: -0.33076474
• 摩尔折射率: 100.1304 cm^3
• 极化性: 37.695145 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -1.48
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4