1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methyl-N-(quinolin-6-ylmethyl)piperidin-4-amine

• ChemBase编号: 374601
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(nc(ncc1CC)C)N1CCC(N(Cc2cc3c(nccc3)cc2)C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)N(Cc1ccc2c(c1)cccn2)C)C
• InChI: InChI=1S/C23H29N5/c1-4-19-15-25-17(2)26-23(19)28-12-9-21(10-13-28)27(3)16-18-7-8-22-20(14-18)6-5-11-24-22/h5-8,11,14-15,21H,4,9-10,12-13,16H2,1-3H3
• InChIKey: LDKCMUMFMZAYOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methyl-N-(quinolin-6-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methyl-N-(quinolin-6-ylmethyl)piperidin-4-amine
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methyl-N-(quinolin-6-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.042012844
• LogD (pH = 7.4): 2.0317447
• Log P: 4.217768
• 摩尔折射率: 115.716 cm^3
• 极化性: 44.996243 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 3.41
• LOG S: -3.84
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5