N4-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N2,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 774254
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)C)NC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CNc1nc(NCc2nn3c(c2)CN(CCC3)C(=O)C2CCC2)cc(n1)C
• InChI: InChI=1S/C19H27N7O/c1-13-9-17(23-19(20-2)22-13)21-11-15-10-16-12-25(7-4-8-26(16)24-15)18(27)14-5-3-6-14/h9-10,14H,3-8,11-12H2,1-2H3,(H2,20,21,22,23)
• InChIKey: JWEFIVXHMSHWHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N2,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N2,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-N~2~,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.988733
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9873208
• LogD (pH = 7.4): 0.19861741
• Log P: 0.8348024
• 摩尔折射率: 118.5427 cm^3
• 极化性: 39.003475 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.16
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5