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

• ChemBase编号: 499199
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)c1cc(nc(n1)C)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C21H31N5/c1-5-25(14-18-8-10-22-11-9-18)19-7-6-12-26(15-19)21-13-20(16(2)3)23-17(4)24-21/h8-11,13,16,19H,5-7,12,14-15H2,1-4H3
• InChIKey: IJMFOXUAILVGLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-(6-isopropyl-2-methylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-(6-isopropyl-2-methyl-4-pyrimidinyl)-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33536923
• LogD (pH = 7.4): 2.3670857
• Log P: 4.0483704
• 摩尔折射率: 108.3163 cm^3
• 极化性: 41.11877 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -1.93
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6