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

• ChemBase编号: 865106
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12c(c3cc(N4CCOCC4)ncn3)cccc2CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H20N4O2/c18-10-13-8-12-2-1-3-14(17(12)23-13)15-9-16(20-11-19-15)21-4-6-22-7-5-21/h1-3,9,11,13H,4-8,10,18H2
• InChIKey: CIFMRBGSDXWWOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-[6-(morpholin-4-yl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {7-[6-(morpholin-4-yl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: 1-[7-(6-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): -1.2669269
• LogD (pH = 7.4): -0.16851757
• Log P: 1.7118126
• 摩尔折射率: 88.6959 cm^3
• 极化性: 34.875267 Å^3
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -0.58
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 3