2-{[methyl(thiophen-3-ylmethyl)amino]methyl}-4-(pyrimidin-2-yl)phenol

• ChemBase编号: 368542
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: c1(cc(c2ncccn2)ccc1O)CN(Cc1cscc1)C
• Canonical SMILES: CN(Cc1cc(ccc1O)c1ncccn1)Cc1cscc1
• InChI: InChI=1S/C17H17N3OS/c1-20(10-13-5-8-22-12-13)11-15-9-14(3-4-16(15)21)17-18-6-2-7-19-17/h2-9,12,21H,10-11H2,1H3
• InChIKey: SIVACMFAOVFFSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl(thiophen-3-ylmethyl)amino]methyl}-4-(pyrimidin-2-yl)phenol
• IUPAC传统名: 2-{[methyl(thiophen-3-ylmethyl)amino]methyl}-4-(pyrimidin-2-yl)phenol
• 别名: 2-{[methyl(3-thienylmethyl)amino]methyl}-4-(2-pyrimidinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.541794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5743142
• LogD (pH = 7.4): 2.1448345
• Log P: 2.3688173
• 摩尔折射率: 100.3754 cm^3
• 极化性: 34.706066 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.99
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5