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

• ChemBase编号: 692431
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCc1cc(ccc1)C
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCc1cccc(c1)C)C
• InChI: InChI=1S/C19H23N5/c1-4-10-24-13-17(15(3)23-24)18-8-9-20-19(22-18)21-12-16-7-5-6-14(2)11-16/h5-9,11,13H,4,10,12H2,1-3H3,(H,20,21,22)
• InChIKey: VUXSGPXFLGUMAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.520664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.908586
• LogD (pH = 7.4): 3.9108021
• Log P: 3.9108303
• 摩尔折射率: 110.0476 cm^3
• 极化性: 37.881493 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: 3.89
• LOG S: -4.87
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 9