{5-methyl-7-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 587006
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: c1(nc(c2c3c(cc(c2)C)CC(O3)CN)cc(n1)C(C)C)C(F)(F)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C18H20F3N3O/c1-9(2)14-7-15(24-17(23-14)18(19,20)21)13-5-10(3)4-11-6-12(8-22)25-16(11)13/h4-5,7,9,12H,6,8,22H2,1-3H3
• InChIKey: IPTZYTVXPHAFKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-methyl-7-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {7-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-5-methyl-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({7-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-5-methyl-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5330172
• LogD (pH = 7.4): 2.7566879
• Log P: 4.6471896
• 摩尔折射率: 89.348 cm^3
• 极化性: 34.591488 Å^3
• 极化表面积: 61.03 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.21
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 3