N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 769801
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)c2c(nns2)C)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)c1cccc2c1OC(C2)CNC(=O)c1snnc1C
• InChI: InChI=1S/C19H19N5O2S/c1-10-7-11(2)22-18(21-10)15-6-4-5-13-8-14(26-16(13)15)9-20-19(25)17-12(3)23-24-27-17/h4-7,14H,8-9H2,1-3H3,(H,20,25)
• InChIKey: RHBBHMYXMBHHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.482001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1977859
• LogD (pH = 7.4): 2.1982212
• Log P: 2.1985595
• 摩尔折射率: 113.4971 cm^3
• 极化性: 38.978416 Å^3
• 极化表面积: 89.89 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: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.05
• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 4