5-(hydroxymethyl)-2-methyl-4-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)pyridin-3-ol

• ChemBase编号: 430266
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(c(c(ncc1CO)C)O)CN(CCc1c(ncs1)C)C
• Canonical SMILES: OCc1cnc(c(c1CN(CCc1scnc1C)C)O)C
• InChI: InChI=1S/C15H21N3O2S/c1-10-14(21-9-17-10)4-5-18(3)7-13-12(8-19)6-16-11(2)15(13)20/h6,9,19-20H,4-5,7-8H2,1-3H3
• InChIKey: GQZBZTCFVRPVQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.166474
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2872124
• LogD (pH = 7.4): -0.5893172
• Log P: -0.17138794
• 摩尔折射率: 84.8941 cm^3
• 极化性: 32.20883 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -0.97
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6