3-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-2-(thiophen-3-ylmethyl)propan-1-ol

• ChemBase编号: 624425
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: n1c(cc(nc1)COC)NCC(Cc1cscc1)CO
• Canonical SMILES: COCc1ncnc(c1)NCC(Cc1cscc1)CO
• InChI: InChI=1S/C14H19N3O2S/c1-19-8-13-5-14(17-10-16-13)15-6-12(7-18)4-11-2-3-20-9-11/h2-3,5,9-10,12,18H,4,6-8H2,1H3,(H,15,16,17)
• InChIKey: JBFDNYULADMQJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-2-(thiophen-3-ylmethyl)propan-1-ol
• IUPAC传统名: 3-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-2-(thiophen-3-ylmethyl)propan-1-ol
• 别名: 3-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-2-(3-thienylmethyl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.420018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.265802
• LogD (pH = 7.4): 1.282005
• Log P: 1.2822156
• 摩尔折射率: 81.6504 cm^3
• 极化性: 30.22134 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.04
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 8