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

• ChemBase编号: 816788
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(CC1)NCCc1ccncc1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCCc1ccncc1
• InChI: InChI=1S/C20H29N5/c1-3-4-19-15-20(24-16(2)23-19)25-13-8-18(9-14-25)22-12-7-17-5-10-21-11-6-17/h5-6,10-11,15,18,22H,3-4,7-9,12-14H2,1-2H3
• InChIKey: ZRKWSCFZGHGYIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8014897
• LogD (pH = 7.4): 0.38434464
• Log P: 3.0460198
• 摩尔折射率: 103.2753 cm^3
• 极化性: 39.19857 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.2
• LOG S: -1.25
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7