4-({cyclopropyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 355246
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(CN(C2CC2)Cc2c(ccs2)C)c(c(ncc1CO)C)O
• Canonical SMILES: OCc1cnc(c(c1CN(C1CC1)Cc1sccc1C)O)C
• InChI: InChI=1S/C17H22N2O2S/c1-11-5-6-22-16(11)9-19(14-3-4-14)8-15-13(10-20)7-18-12(2)17(15)21/h5-7,14,20-21H,3-4,8-10H2,1-2H3
• InChIKey: GPCMGOLSJWGAOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({cyclopropyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-({cyclopropyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-({cyclopropyl[(3-methyl-2-thienyl)methyl]amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.090935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46649376
• LogD (pH = 7.4): 1.2620159
• Log P: 1.6464305
• 摩尔折射率: 89.587 cm^3
• 极化性: 34.262108 Å^3
• 极化表面积: 56.59 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: 2
• Log P: 2.22
• LOG S: -2.41
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6