N-methyl-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(quinoxalin-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 488060
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(c(nn(c1)CCC)C)c1nc(N(Cc2nc3c(nc2)cccc3)C)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)N(Cc1cnc2c(n1)cccc2)C)C
• InChI: InChI=1S/C21H23N7/c1-4-11-28-14-17(15(2)26-28)18-9-10-22-21(25-18)27(3)13-16-12-23-19-7-5-6-8-20(19)24-16/h5-10,12,14H,4,11,13H2,1-3H3
• InChIKey: FFHYNIJOGDEYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(quinoxalin-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-4-(3-methyl-1-propylpyrazol-4-yl)-N-(quinoxalin-2-ylmethyl)pyrimidin-2-amine
• 别名: N-methyl-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(2-quinoxalinylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4383383
• LogD (pH = 7.4): 3.4399586
• Log P: 3.439979
• 摩尔折射率: 120.1114 cm^3
• 极化性: 43.693092 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.43
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6