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

• ChemBase编号: 630732
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCc1cc(c(cc1)C)C
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H25N5/c1-5-10-25-13-18(16(4)24-25)19-8-9-21-20(23-19)22-12-17-7-6-14(2)15(3)11-17/h6-9,11,13H,5,10,12H2,1-4H3,(H,21,22,23)
• InChIKey: DHGOMALCGOOMNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.520652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4220076
• LogD (pH = 7.4): 4.4242234
• Log P: 4.4242516
• 摩尔折射率: 115.0888 cm^3
• 极化性: 39.647507 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.35
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 10