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

• ChemBase编号: 652153
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1c(cc(nc1C)CCNC(=O)c1c(NCc2c(ccs2)C)cccc1)O
• Canonical SMILES: Oc1cc(CCNC(=O)c2ccccc2NCc2sccc2C)nc(n1)C
• InChI: InChI=1S/C20H22N4O2S/c1-13-8-10-27-18(13)12-22-17-6-4-3-5-16(17)20(26)21-9-7-15-11-19(25)24-14(2)23-15/h3-6,8,10-11,22H,7,9,12H2,1-2H3,(H,21,26)(H,23,24,25)
• InChIKey: ACZKBCOSQLXHAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.0085535
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.3339214
• LogD (pH = 7.4): 4.3339853
• Log P: 4.333997
• 摩尔折射率: 109.1435 cm^3
• 极化性: 40.017998 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.41
• LOG S: -4.9
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 7