N-(2,3-dihydro-1-benzofuran-3-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 595360
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(NC2c3c(OC2)cccc3)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NC1COc2c1cccc2
• InChI: InChI=1S/C21H28N4O/c1-3-6-17-13-21(23-15(2)22-17)25-11-9-16(10-12-25)24-19-14-26-20-8-5-4-7-18(19)20/h4-5,7-8,13,16,19,24H,3,6,9-12,14H2,1-2H3
• InChIKey: JOWMJIQJDHGDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-3-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-3-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-(2,3-dihydro-1-benzofuran-3-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68412024
• LogD (pH = 7.4): 2.079116
• Log P: 3.696588
• 摩尔折射率: 104.8416 cm^3
• 极化性: 40.11499 Å^3
• 极化表面积: 50.28 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: 3.03
• LOG S: -3.35
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5