2-methyl-4-(4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5-propylpyrimidine

• ChemBase编号: 779417
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(nc(ncc1CCC)C)N1CCN(Cc2cn(nc2)C(C)C)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCN(CC1)Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C19H30N6/c1-5-6-18-12-20-16(4)22-19(18)24-9-7-23(8-10-24)13-17-11-21-25(14-17)15(2)3/h11-12,14-15H,5-10,13H2,1-4H3
• InChIKey: HGUUJAFYRDOMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5-propylpyrimidine
• IUPAC传统名: 4-{4-[(1-isopropylpyrazol-4-yl)methyl]piperazin-1-yl}-2-methyl-5-propylpyrimidine
• 别名: 4-{4-[(1-isopropyl-1H-pyrazol-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): 1.5414288
• LogD (pH = 7.4): 3.2743487
• Log P: 3.3799756
• 摩尔折射率: 115.0655 cm^3
• 极化性: 38.734314 Å^3
• 极化表面积: 50.08 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: 2.61
• LOG S: -2.92
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6