4-methyl-6-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 570138
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(N2CCN(Cc3nc([nH]c3)C)CC2)cc(nc1c1cnccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N1CCN(CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C19H23N7/c1-14-10-18(24-19(22-14)16-4-3-5-20-11-16)26-8-6-25(7-9-26)13-17-12-21-15(2)23-17/h3-5,10-12H,6-9,13H2,1-2H3,(H,21,23)
• InChIKey: JNFLLLKATJMFSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-methyl-6-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-2-(pyridin-3-yl)pyrimidine
• 别名: 4-methyl-6-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 13.442592
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.009509866
• LogD (pH = 7.4): 1.8072635
• Log P: 1.9581724
• 摩尔折射率: 112.8461 cm^3
• 极化性: 38.995045 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.53
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4