1-(6-ethyl-2-methylpyrimidin-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-amine

• ChemBase编号: 669363
• 分子式: C23H33N5
• 平均质量: 379.54162
• 单一同位素质量: 379.27359608
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(NCc2cc(N3CCCC3)ccc2)CC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C23H33N5/c1-3-20-16-23(26-18(2)25-20)28-13-9-21(10-14-28)24-17-19-7-6-8-22(15-19)27-11-4-5-12-27/h6-8,15-16,21,24H,3-5,9-14,17H2,1-2H3
• InChIKey: OMLNBVQDOLHGHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-amine
• 别名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-(3-pyrrolidin-1-ylbenzyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53090245
• LogD (pH = 7.4): 1.7069522
• Log P: 4.162726
• 摩尔折射率: 118.0458 cm^3
• 极化性: 44.274757 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.76
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6