N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyl-6-propylpyrimidin-4-amine

• ChemBase编号: 726907
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)CCC)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCCc1cc(NCc2nn3c(c2)CN(CCC3)C(=O)C2CCC2)nc(n1)C
• InChI: InChI=1S/C21H30N6O/c1-3-6-17-12-20(24-15(2)23-17)22-13-18-11-19-14-26(9-5-10-27(19)25-18)21(28)16-7-4-8-16/h11-12,16H,3-10,13-14H2,1-2H3,(H,22,23,24)
• InChIKey: JYCCHYFPSWHEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyl-6-propylpyrimidin-4-amine
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyl-6-propylpyrimidin-4-amine
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methyl-6-propylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.075272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0390849
• LogD (pH = 7.4): 2.2781756
• Log P: 2.3909771
• 摩尔折射率: 122.2552 cm^3
• 极化性: 41.454445 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.91
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6