N-(1-benzothiophen-2-ylmethyl)-4-hydroxy-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 467380
• 分子式: C20H16N4O2S
• 平均质量: 376.43164
• 单一同位素质量: 376.09939677
• SMILES: c1(C(=O)N(Cc2sc3c(c2)cccc3)C)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N(Cc1cc2c(s1)cccc2)C)c1cccnc1
• InChI: InChI=1S/C20H16N4O2S/c1-24(12-15-9-13-5-2-3-7-17(13)27-15)20(26)16-11-22-18(23-19(16)25)14-6-4-8-21-10-14/h2-11H,12H2,1H3,(H,22,23,25)
• InChIKey: RUKDPRQCPGISRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-4-hydroxy-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-4-hydroxy-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-4-hydroxy-N-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.741153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.160828
• LogD (pH = 7.4): 4.1685095
• Log P: 4.1688046
• 摩尔折射率: 114.8795 cm^3
• 极化性: 40.80444 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.85
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4