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

• ChemBase编号: 548885
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)CC)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCc1cc(NCc2nn3c(c2)CN(CCC3)C(=O)C2CCC2)nc(n1)C
• InChI: InChI=1S/C20H28N6O/c1-3-16-11-19(23-14(2)22-16)21-12-17-10-18-13-25(8-5-9-26(18)24-17)20(27)15-6-4-7-15/h10-11,15H,3-9,12-13H2,1-2H3,(H,21,22,23)
• InChIKey: URBOVLZWGSTABO-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)-6-ethyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-ethyl-2-methylpyrimidin-4-amine
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-ethyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.081978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58583313
• LogD (pH = 7.4): 1.8495625
• Log P: 1.970738
• 摩尔折射率: 117.6542 cm^3
• 极化性: 39.615967 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.72
• LOG S: -3.35
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5