4-{4-[(3-chloropyridin-4-yl)methyl]piperazin-1-yl}-2-methyl-5-propylpyrimidine

• ChemBase编号: 854625
• 分子式: C18H24ClN5
• 平均质量: 345.86966
• 单一同位素质量: 345.17202347
• SMILES: c1(nc(ncc1CCC)C)N1CCN(Cc2c(Cl)cncc2)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCN(CC1)Cc1ccncc1Cl)C
• InChI: InChI=1S/C18H24ClN5/c1-3-4-15-11-21-14(2)22-18(15)24-9-7-23(8-10-24)13-16-5-6-20-12-17(16)19/h5-6,11-12H,3-4,7-10,13H2,1-2H3
• InChIKey: NUSYRXSVOOOGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-chloropyridin-4-yl)methyl]piperazin-1-yl}-2-methyl-5-propylpyrimidine
• IUPAC传统名: 4-{4-[(3-chloropyridin-4-yl)methyl]piperazin-1-yl}-2-methyl-5-propylpyrimidine
• 别名: 4-{4-[(3-chloropyridin-4-yl)methyl]piperazin-1-yl}-2-methyl-5-propylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1857474
• LogD (pH = 7.4): 3.557283
• Log P: 3.607391
• 摩尔折射率: 99.6426 cm^3
• 极化性: 37.46846 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: 2.96
• LOG S: -3.24
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5