2-methyl-6-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)phenol

• ChemBase编号: 357004
• 分子式: C20H22N2OS
• 平均质量: 338.46648
• 单一同位素质量: 338.14528433
• SMILES: c1(c(c(ccc1)C)O)CN(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1cccc(c1O)C)Cc1ccncc1
• InChI: InChI=1S/C20H22N2OS/c1-15-4-3-5-18(20(15)23)13-22(12-17-8-10-21-11-9-17)14-19-7-6-16(2)24-19/h3-11,23H,12-14H2,1-2H3
• InChIKey: XDWQKOIECXZTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)phenol
• IUPAC传统名: 2-methyl-6-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)phenol
• 别名: 2-methyl-6-{[[(5-methyl-2-thienyl)methyl](pyridin-4-ylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.359789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9483634
• LogD (pH = 7.4): 3.658798
• Log P: 4.4431043
• 摩尔折射率: 100.6373 cm^3
• 极化性: 38.45058 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -2.02
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6