6-methyl-2-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyridin-3-ol

• ChemBase编号: 675118
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(nc(ccc1O)C)CN(Cc1c(ccs1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(c(n1)CN(Cc1sccc1C)Cc1ccccn1)O
• InChI: InChI=1S/C19H21N3OS/c1-14-8-10-24-19(14)13-22(11-16-5-3-4-9-20-16)12-17-18(23)7-6-15(2)21-17/h3-10,23H,11-13H2,1-2H3
• InChIKey: YZXFMYSNKWGBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyridin-3-ol
• IUPAC传统名: 6-methyl-2-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyridin-3-ol
• 别名: 6-methyl-2-{[[(3-methyl-2-thienyl)methyl](pyridin-2-ylmethyl)amino]methyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.348069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3434544
• LogD (pH = 7.4): 3.2537768
• Log P: 3.218147
• 摩尔折射率: 96.9712 cm^3
• 极化性: 37.541283 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 3.25
• LOG S: -2.14
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6