N-[(6-hydroxypyrimidin-4-yl)methyl]-4-{[(3-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 529237
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(c(ccs1)C)CNc1ccc(C(=O)NCc2cc(ncn2)O)cc1
• Canonical SMILES: Oc1ncnc(c1)CNC(=O)c1ccc(cc1)NCc1sccc1C
• InChI: InChI=1S/C18H18N4O2S/c1-12-6-7-25-16(12)10-19-14-4-2-13(3-5-14)18(24)20-9-15-8-17(23)22-11-21-15/h2-8,11,19H,9-10H2,1H3,(H,20,24)(H,21,22,23)
• InChIKey: SVAKWEIKNGSSCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-4-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-4-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: N-[(6-hydroxypyrimidin-4-yl)methyl]-4-{[(3-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 11.683086
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.843994
• LogD (pH = 7.4): 2.844415
• Log P: 2.844443
• 摩尔折射率: 99.8197 cm^3
• 极化性: 36.416706 Å^3
• 极化表面积: 87.14 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: 3
• Log P: 2.38
• LOG S: -3.82
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6