4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 439954
• 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(ncc1)NCc1n[nH]c(c1)c1ccccc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCc1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C21H23N7/c1-3-11-28-14-18(15(2)27-28)19-9-10-22-21(24-19)23-13-17-12-20(26-25-17)16-7-5-4-6-8-16/h4-10,12,14H,3,11,13H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: WXFVUQSGKFDDTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(3-methyl-1-propylpyrazol-4-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine
• 别名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 11.514922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3480687
• LogD (pH = 7.4): 3.3502307
• Log P: 3.3502913
• 摩尔折射率: 123.1853 cm^3
• 极化性: 43.879013 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 3.59
• LOG S: -4.99
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7