N-methyl-1-(6-methyl-2-propylpyrimidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 669192
• 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)CCC)N1CCC(CC1)N(CCc1ncccc1)C
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)N(CCc1ccccn1)C
• InChI: InChI=1S/C21H31N5/c1-4-7-20-23-17(2)16-21(24-20)26-14-10-19(11-15-26)25(3)13-9-18-8-5-6-12-22-18/h5-6,8,12,16,19H,4,7,9-11,13-15H2,1-3H3
• InChIKey: REZJQWWTJQGGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(6-methyl-2-propylpyrimidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: N-methyl-1-(6-methyl-2-propylpyrimidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• 别名: N-methyl-1-(6-methyl-2-propylpyrimidin-4-yl)-N-(2-pyridin-2-ylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.199654
• LogD (pH = 7.4): 1.49046
• Log P: 3.5295668
• 摩尔折射率: 107.9922 cm^3
• 极化性: 41.044918 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -1.81
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 7