N-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 399507
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: n1c(N2CCC(NCc3c(c4c(o3)cccc4)C)CC2)cc(nc1C(C)C)C
• Canonical SMILES: Cc1cc(nc(n1)C(C)C)N1CCC(CC1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C23H30N4O/c1-15(2)23-25-16(3)13-22(26-23)27-11-9-18(10-12-27)24-14-21-17(4)19-7-5-6-8-20(19)28-21/h5-8,13,15,18,24H,9-12,14H2,1-4H3
• InChIKey: NWJVYADBCPYHDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: 1-(2-isopropyl-6-methylpyrimidin-4-yl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-4-amine
• 别名: 1-(2-isopropyl-6-methylpyrimidin-4-yl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49332598
• LogD (pH = 7.4): 3.1462162
• Log P: 4.77261
• 摩尔折射率: 114.4105 cm^3
• 极化性: 44.49312 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.34
• LOG S: -4.66
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5