[7-(4-ethyl-5-methylpyrimidin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 735411
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(c2nc(c(cn2)C)CC)c2c(cc(c1)C)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ncc(c(n1)CC)C
• InChI: InChI=1S/C17H21N3O/c1-4-15-11(3)9-19-17(20-15)14-6-10(2)5-12-7-13(8-18)21-16(12)14/h5-6,9,13H,4,7-8,18H2,1-3H3
• InChIKey: VMUVIVCCNHFOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(4-ethyl-5-methylpyrimidin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-(4-ethyl-5-methylpyrimidin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-(4-ethyl-5-methylpyrimidin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23066959
• LogD (pH = 7.4): 1.4543958
• Log P: 3.3448982
• 摩尔折射率: 94.827 cm^3
• 极化性: 32.884056 Å^3
• 极化表面积: 61.03 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.74
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 3