{5-chloro-7-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 489954
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(nc(c2c3c(cc(c2)Cl)CC(O3)CN)cc(n1)CC)N1CCOCC1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)Cl)c1cc(CC)nc(n1)N1CCOCC1
• InChI: InChI=1S/C19H23ClN4O2/c1-2-14-10-17(23-19(22-14)24-3-5-25-6-4-24)16-9-13(20)7-12-8-15(11-21)26-18(12)16/h7,9-10,15H,2-6,8,11,21H2,1H3
• InChIKey: NOKYGGOGUXEVIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-chloro-7-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-chloro-7-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: 1-[5-chloro-7-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2591089
• LogD (pH = 7.4): 1.3518361
• Log P: 3.2320917
• 摩尔折射率: 102.3516 cm^3
• 极化性: 40.342743 Å^3
• 极化表面积: 73.5 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: 2.69
• LOG S: -3.22
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 4