N-(2,3-dihydro-1H-inden-1-yl)-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 766813
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(c(nn(c1)CCC)C)c1nc(NC2c3c(CC2)cccc3)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC1CCc2c1cccc2)C
• InChI: InChI=1S/C20H23N5/c1-3-12-25-13-17(14(2)24-25)19-10-11-21-20(23-19)22-18-9-8-15-6-4-5-7-16(15)18/h4-7,10-11,13,18H,3,8-9,12H2,1-2H3,(H,21,22,23)
• InChIKey: IVBNDKUYYONSFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.016791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9395225
• LogD (pH = 7.4): 3.9416065
• Log P: 3.9416332
• 摩尔折射率: 112.5872 cm^3
• 极化性: 38.987965 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.88
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7